Databases information

A comprehensive overview of all thermodynamic databases available in MAGEMin, including their acronyms, chemical systems, phases, and primary references.

Info

• Quick Reference Table

• Detailed Database Descriptions

• Important Notes

• Reference Citations

• Phase and End-member Listing

• Trace-element partitioning models

  • OL fixed Kd database

  • CO lattice strain model

Important

The acronyms are used to construct the bulk-rock input file for the app, and link the bulk to a targeted database. The acronyms are also used when using MAGEMin_C to initialize MAGEMin_C.jl with the desired database.

Quick Reference Table

Acronym	Name	Version	Primary Reference
mp	Metapelite	v1.3.0	White et al., 2014a, 2014b
um	Ultramafic	v1.3.2	Evans & Frost, 2021
mb	Metabasite	v1.3.5	Green et al., 2016
mtl	Mantle	v1.5.5	Holland et al., 2013
ig	Igneous	v1.6.2	Green et al., 2025 (updated from Holland et al., 2018)
igad	Igneous alkaline	v1.6.2	Weller et al., 2024
sb11	Mantle (Stixrude & Lithgow-Bertelloni)	v1.7.7	Stixrude & Lithgow-Bertelloni, 2011
sb21	Mantle (Stixrude & Lithgow-Bertelloni)	v1.7.7	Stixrude & Lithgow-Bertelloni, 2021
sb24	Mantle (Stixrude & Lithgow-Bertelloni)	v1.8.0	Stixrude & Lithgow-Bertelloni, 2024
ume	Ultramafic extended	—	Evans & Frost, 2021 + Green et al., 2016
mpe	Extended metapelite	—	White et al., 2014 + Green et al., 2016 + Franzolin et al., 2011 + Diener et al., 2007
mbe	Extended metabasite	—	Green et al., 2016 + Diener et al., 2007 + Rebay et al., 2022

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Detailed Database Descriptions

The metapelitic model (extended with MnO, White et al., 2014) allows to compute the mineral assemblage from low temperature to supra-solidus conditions.

• Added March 2023, `MAGEMin v1.3.0`
• White et al., 2014a, 2014b (see http://hpxeosandthermocalc.org)
• K2O-Na2O-CaO-FeO-MgO-Al2O3-SiO2-H2O-TiO2-O-MnO chemical system
• Pure stoichiometric phases quartz (q), cristobalite (crst), tridymite (trd), coesite (coe), stishovite (stv), kyanite (ky), sillimanite (sill), andalusite (and), rutile (ru), corundum (cor) and sphene (sph).
• Solution phases spinel (spl), biotite (bi), cordierite (cd), orthopyroxene (opx), epidote (ep), garnet (g), ilmenite (ilm), silicate melt (liq), muscovite (mu), ternary feldspar (pl4T), sapphirine (sa), staurolite (st), magnetite (mt), chlorite (chl), chloritoid (ctd) and margarite (ma).

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Important Notes

Important

The datasets are only calibrated for a limited range of P, T, and bulk rock conditions. If you go too far outside those ranges, MAGEMin (or most other thermodynamic software packages for that matter) may not converge or give bogus results.

Important

Developing new, more widely applicable, thermodynamic datasets is a huge research topic, which will require funding to develop the models themselves, as well as to perform targeted experiments to calibrate those models.

Warning

For most users, we recommend starting with the relevant single-system database (mp, um, mb, ig, igad, or mtl) before exploring extended/composite databases. When using extended database, mind that all phases are active by default and that the user needs to selected the adequate subset.

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Reference Citations

• Green, E.C.R., Holland, T.J.B., Powell, R., Weller, O.M., & Riel, N. (2025). Journal of Petrology, 66. doi: 10.1093/petrology/egae079

• Weller, O.M., Holland, T.J.B., Soderman, C.R., Green, E.C.R., Powell, R., Beard, C.D., & Riel, N. (2024). New Thermodynamic Models for Anhydrous Alkaline-Silicate Magmatic Systems. Journal of Petrology, 65. doi: 10.1093/petrology/egae098

• Holland, T.J.B., Green, E.C.R., & Powell, R. (2022). A thermodynamic model for feldspars in KAlSi₃O₈-NaAlSi₃O₈-CaAl₂Si₂O₈ for mineral equilibrium calculations. Journal of Metamorphic Geology, 40, 587-600. doi: 10.1111/jmg.12639

• Tomlinson, E.L., & Holland, T.J.B. (2021). A Thermodynamic Model for the Subsolidus Evolution and Melting of Peridotite. Journal of Petrology, 62. doi: 10.1093/petrology/egab012

• Holland, T.J.B., Green, E.C.R., & Powell, R. (2018). Melting of Peridotites through to Granites: A Simple Thermodynamic Model in the System KNCFMASHTOCr. Journal of Petrology, 59, 881-900. doi: 10.1093/petrology/egy048

• Green, E.C.R., White, R.W., Diener, J.F.A., Powell, R., Holland, T.J.B., & Palin, R.M. (2016). Activity-composition relations for the calculation of partial melting equilibria in metabasic rocks. Journal of Metamorphic Geology, 34, 845-869. doi: 10.1111/jmg12211

• White, R.W., Powell, R., Holland, T.J.B., Johnson, T.E., & Green, E.C.R. (2014). New mineral activity-composition relations for thermodynamic calculations in metapelitic systems. Journal of Metamorphic Geology, 32, 261-286. doi: 10.1111/jmg.12071

• Holland, T.J.B., & Powell, R.W. (2011). An improved and extended internally consistent thermodynamic dataset for phases of petrological interest, involving a new equation of state for solids. Journal of Metamorphic Geology, 29, 333-383. doi: 10.1111/j.1525-1314.2010.00923.x

• Stixrude, L., & Lithgow-Bertelloni, C. (2011). Thermodynamics of mantle minerals - II. Phase equilibria. Geophysical Journal International, 184, 1456-1475. doi: 10.1111/j.1365-246X.2010.04890.x

• Stixrude, L., & Lithgow-Bertelloni, C. (2021). Thermal expansivity, heat capacity and isothermal compressibility of the mantle. Geophysical Journal International, 228, 1296-1314. doi: 10.1093/gji/ggab394

• Stixrude, L., & Lithgow-Bertelloni, C. (2024). Thermodynamics of mantle minerals – III: the role of iron. Geophysical Journal International, 237(3), 1699-1733. doi: 10.1093/gji/ggae126

• Evans, K.A., & Frost, B.R. (2021). Deserpentinization in Subduction Zones as a Source of Oxidation in Arcs: a Reality Check. Journal of Petrology, 62(3), egab016. doi: 10.1093/petrology/egab016

• Diener, J.F.A., Powell, R., White, R.W., & Holland, T.J.B. (2007). A new thermodynamic model for clino- and orthoamphiboles in the system Na₂O-CaO-FeO-MgO-Al₂O₃-SiO₂-H₂O-O. Journal of Metamorphic Geology, 25, 631-656.

• Rebay, G., Powell, R., & Diener, J.F.A. (2022). New activities for the system FeO-MgO-Al₂O₃-SiO₂ with applications to metamorphic rocks. Journal of Metamorphic Geology.

• Franzolin, E., Schmidt, M.W., & Poli, S. (2011). Ternary Ca–Fe–Mg carbonates: subsolidus phase relations at 3.5 GPa and a thermodynamic solid solution model including order/disorder. Contributions to Mineralogy and Petrology, 161(2), 213-227.

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Phase and End-member Listing

Complete list of solution phases, end-members and pure phases for each supported database. Model name labels (W14, G16, H22, …) follow the source publication abbreviations used internally.

Note

The Buffers row lists oxygen fugacity reference assemblages available as constraints (qfm, mw, qif, nno, hm, iw, cco). The Activities row lists oxide activities that can be fixed as independent variables (aH2O, aO2, aMgO, aFeO, aAl2O3, aTiO2).

Phase	Model	em	End-members
liq	liq_W14	8	q4L · abL · kspL · anL · slL · fo2L · fa2L · h2oL
fsp	fsp_H22	3	ab · an · san
bi	bi_W14	7	phl · annm · obi · east · tbi · fbi · mmbi
g	g_W14	5	py · alm · spss · gr · kho
ep	ep_H11	3	cz · ep · fep
ma	ma_W14	6	mut · celt · fcelt · pat · ma · fmu
mu	mu_W14	6	mut · cel · fcel · pat · ma · fmu
opx	opx_W14	7	en · fs · fm · mgts · fopx · mnopx · odi
sa	sa_W14	5	spr4 · spr5 · fspm · spro · ospr
cd	cd_W14	4	crd · fcrd · hcrd · mncd
st	st_W14	5	mstm · fst · mnstm · msto · mstt
chl	chl_W14	8	clin · afchl · ames · daph · ochl1 · ochl4 · f3clin · mmchl
ctd	ctd_W14	4	mctd · fctd · mnct · ctdo
sp	sp_W02	4	herc · sp · mt · usp
mt	mt_W00	3	imt · dmt · usp
ilm	ilm_W00	3	oilm · dilm · dhem
ilmm	ilmm_W14	5	oilm · dilm · dhem · geik · pnt

Pure phases: q · crst · trd · coe · stv · ky · sill · and · ru · sph · O2 · H2O · zo · cor

Buffers: qfm · mw · qif · nno · hm · iw · cco    Activities: aH2O · aO2 · aMgO · aFeO · aAl2O3 · aTiO2

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Trace-element partitioning models

OL fixed Kd database

The OL model uses a fixed set of empirical mineral/melt partition coefficients compiled by O. Laurent (2012). Kd values are tabulated as geometric-mean estimates subdivided into three melt SiO₂ ranges. Phase abbreviations used throughout:

Abbreviation	Phase
cpx	clinopyroxene
pl	plagioclase
g	garnet
opx	orthopyroxene
ol	olivine
amp	amphibole
bi	biotite
afs	alkali feldspar
mu	muscovite
ttn	titanite (sphene)
ap	apatite
zrc	zircon
ep	epidote
all	allanite
mgt	magnetite
ru	rutile
FeTiOx	Fe-Ti oxide
sp	spinel
cd	cordierite
q	quartz
and	andalusite
sill	sillimanite

Note

Phases marked — are not present in that compositional range. Values of 1e-5 indicate nominally incompatible or effectively zero partitioning.

Mafic compositions

Element	cpx	pl	g	opx	ol	amp	bi	afs	mu	ttn	ap	zrc	ep	all	mgt	ru	FeTiOx	sp	cd	and	sill	q
La	0.632	0.387	0.100	0.158	0.0671	0.559	1.265	0.141	1e-5	6.00	13.2	1.26	2.05	1549	1.02	0.0354	3.35	0.00245	0.0742	1e-5	1e-5	0.00316
Ce	1.095	0.285	0.237	0.240	0.0775	1.000	0.949	0.0866	1e-5	7.42	21.2	3.46	2.44	1225	1.000	0.0458	2.83	0.00387	0.0849	1e-5	1e-5	0.00316
Pr	1.483	0.221	0.461	0.290	0.0917	1.597	0.791	0.0548	1e-5	8.83	30.6	2.00	2.85	1006	1.061	0.0495	2.58	0.00600	0.0990	1e-5	1e-5	0.00316
Nd	1.936	0.158	0.866	0.354	0.106	2.646	0.791	0.0316	1e-5	10.2	40.3	2.83	3.34	794	1.095	0.0566	2.51	0.00812	0.120	1e-5	1e-5	0.00316
Sm	2.324	0.126	1.937	0.424	0.122	3.464	0.632	0.0187	1e-5	10.95	47.4	7.75	4.22	447	1.095	0.0566	2.37	0.0116	0.173	1e-5	1e-5	0.00316
Eu	2.775	2.739	1.581	0.316	0.141	3.464	0.316	3.873	1e-5	8.06	21.2	2.24	3.78	98.0	0.949	0.00112	0.632	0.0106	0.0316	1e-5	1e-5	0.00316
Gd	3.062	0.116	6.124	0.583	0.132	4.743	0.512	0.0187	1e-5	10.2	52.9	20.5	4.67	255	1.183	0.0355	2.37	0.0145	0.403	1e-5	1e-5	0.00316
Tb	3.464	0.102	11.18	0.725	0.155	5.374	0.522	0.0167	1e-5	9.30	52.9	28.5	4.58	170	1.183	0.0278	1.90	0.0150	0.671	1e-5	1e-5	0.00316
Dy	3.578	0.0949	22.36	0.849	0.175	5.422	0.520	0.0200	1e-5	7.88	45.8	44.2	4.50	118	1.107	0.0257	1.58	0.0150	1.146	1e-5	1e-5	0.00316
Y	3.240	0.100	25.5	0.775	0.126	5.745	0.775	0.0316	1e-5	6.00	38.7	67.1	4.30	95.4	0.949	0.0707	0.447	0.0158	0.987	1e-5	1e-5	0.00316
Ho	3.354	0.0775	32.4	0.925	0.194	5.244	0.539	0.0200	1e-5	6.56	37.1	73.5	4.12	84.9	1.025	0.0242	1.58	0.0141	1.581	1e-5	1e-5	0.00316
Er	3.186	0.0693	41.2	1.000	0.232	4.970	0.555	0.0224	1e-5	5.17	30.0	110	3.78	63.2	0.866	0.0218	1.58	0.0133	2.291	1e-5	1e-5	0.00316
Tm	3.074	0.0574	44.7	1.162	0.277	4.500	0.557	0.0235	1e-5	3.73	22.9	140	3.34	43.3	0.866	0.0185	1.42	0.0130	2.806	1e-5	1e-5	0.00316
Yb	2.898	0.0524	44.7	1.275	0.316	3.742	0.559	0.0234	1e-5	2.57	15.8	173	2.96	26.8	0.707	0.0173	1.26	0.0124	3.162	1e-5	1e-5	0.00316
Lu	2.775	0.0447	37.4	1.549	0.387	2.958	0.559	0.0245	1e-5	1.67	12.5	224	2.62	17.7	0.548	0.0158	1.26	0.0116	3.518	1e-5	1e-5	0.00316
Sc	26.46	0.0316	22.36	22.36	0.447	14.14	9.220	0.0316	1e-5	2.24	0.316	63.2	0.0001	57.0	8.660	0.316	4.47	0.316	2.236	1e-5	1e-5	0.00316
Rb	0.0316	0.126	0.00791	0.0158	0.0224	0.0548	4.000	0.949	1e-5	0.400	0.00316	0.632	0.0045	0.0632	0.0224	0.0118	0.0224	0.00548	0.106	1e-5	1e-5	0.00316
Ba	0.122	0.632	0.0173	0.0500	0.0300	0.190	6.708	9.487	1e-5	1.37	0.274	0.632	0.408	3.46	0.0224	0.0100	0.0224	0.00224	0.0224	1e-5	1e-5	0.00316
Sr	0.335	4.472	0.0224	0.0447	0.132	0.387	0.224	3.873	1e-5	2.24	7.07	4.47	2.00	1.00	0.0265	0.0707	0.194	0.00346	0.187	1e-5	1e-5	0.00316
Pb	0.224	0.671	0.0316	0.0894	0.158	0.632	0.316	0.949	1e-5	0.224	0.158	0.100	0.500	0.316	0.548	0.0316	0.447	0.000316	0.0316	1e-5	1e-5	0.00316
Th	0.141	0.0548	0.0775	0.158	0.0200	0.212	0.316	0.0145	1e-5	0.224	1.00	18.0	156	424	0.221	0.335	0.387	0.00791	0.194	1e-5	1e-5	0.00316
U	0.155	0.100	0.158	0.158	0.0155	0.822	0.316	0.0158	1e-5	0.200	0.949	31.6	1.29	20.0	0.447	0.335	0.387	0.0132	0.632	1e-5	1e-5	0.00316
Zr	0.387	0.0894	0.447	0.0548	0.0253	0.632	0.632	0.0194	1e-5	1.34	0.387	949	0.100	0.173	0.671	3.46	1.58	0.0791	0.0612	1e-5	1e-5	0.00316
Hf	0.548	0.0671	0.707	0.0949	0.0285	0.707	0.632	0.0158	1e-5	1.73	0.387	949	10.0	12.2	0.707	5.29	1.58	0.100	0.0775	1e-5	1e-5	0.00316
Ta	0.155	0.0671	0.0707	0.316	0.0335	0.400	1.897	0.00707	1e-5	8.66	0.0316	22.4	0.226	2.74	2.121	27.4	44.7	0.0707	0.0316	1e-5	1e-5	0.00316
Nb	0.110	0.100	0.0316	0.253	0.0312	2.000	6.325	0.0447	1e-5	3.46	0.0316	22.4	0.226	0.447	1.673	61.2	28.3	0.0707	0.0316	1e-5	1e-5	0.00316
V	4.743	0.158	4.472	3.162	0.245	6.708	3.162	0.224	1e-5	5.48	0.316	0.100	0.100	1.00	36.06	47.4	31.6	8.37	0.447	1e-5	1e-5	0.00316

Intermediate compositions

Phases and, sill, mu and ep are absent in this range.

Element	cpx	pl	g	opx	ol	amp	bi	afs	ttn	ap	zrc	all	mgt	ru	FeTiOx	sp	cd	q
La	0.132	0.200	0.0265	0.00894	0.00274	0.335	0.0592	0.112	6.00	3.87	1.26	1414	0.141	0.0112	0.0224	0.00245	0.0742	0.00316
Ce	0.212	0.155	0.0520	0.0205	0.00490	0.412	0.0600	0.0671	7.42	7.07	3.46	1175	0.190	0.0141	0.0306	0.00387	0.0849	0.00316
Pr	0.291	0.122	0.102	0.0363	0.00791	0.574	0.0649	0.0447	8.83	11.1	2.00	949	0.235	0.0157	0.0367	0.00600	0.0990	0.00316
Nd	0.402	0.106	0.206	0.0574	0.0116	0.866	0.0671	0.0300	10.2	15.0	2.83	612	0.267	0.0172	0.0412	0.00812	0.120	0.00316
Sm	0.500	0.0775	0.433	0.0812	0.0153	1.369	0.0707	0.0212	10.95	17.3	7.75	300	0.300	0.0185	0.0548	0.0116	0.173	0.00316
Eu	0.693	1.118	0.500	0.114	0.0188	1.000	0.132	3.354	8.06	11.2	2.24	34.6	0.255	0.000632	0.0447	0.0106	0.0316	0.00316
Gd	0.726	0.0447	1.581	0.157	0.0228	1.803	0.0742	0.0167	10.2	18.4	20.5	116	0.324	0.0195	0.0791	0.0145	0.403	0.00316
Tb	0.849	0.0367	3.162	0.208	0.0271	2.214	0.0775	0.0150	9.30	17.9	28.5	58.3	0.312	0.0205	0.0900	0.0150	0.671	0.00316
Dy	0.954	0.0300	5.454	0.256	0.0324	2.291	0.0794	0.0145	7.88	15.7	44.2	31.6	0.302	0.0222	0.0990	0.0150	1.146	0.00316
Y	1.095	0.0292	6.124	0.283	0.0346	2.121	0.112	0.0255	6.00	12.2	67.1	31.6	0.335	0.0274	0.0707	0.0158	0.987	0.00316
Ho	1.063	0.0257	8.292	0.311	0.0370	2.086	0.0775	0.0162	6.56	13.4	73.5	19.0	0.268	0.0240	0.102	0.0141	1.581	0.00316
Er	1.141	0.0212	9.899	0.351	0.0400	1.817	0.0748	0.0190	5.17	11.2	110	13.4	0.246	0.0265	0.112	0.0133	2.291	0.00316
Tm	1.182	0.0182	10.06	0.400	0.0440	1.517	0.0735	0.0200	3.73	8.94	140	10.2	0.235	0.0291	0.117	0.0130	2.806	0.00316
Yb	1.186	0.0170	9.354	0.458	0.0474	1.407	0.0727	0.0232	2.57	6.71	173	7.75	0.224	0.0315	0.117	0.0124	3.162	0.00316
Lu	1.183	0.0155	7.746	0.500	0.0529	1.304	0.0707	0.0274	1.67	4.47	224	6.71	0.212	0.0335	0.110	0.0116	3.518	0.00316
Sc	7.746	0.0316	3.162	5.477	0.433	10.00	9.220	0.0200	2.24	0.316	63.2	57.0	3.162	0.274	1.73	0.316	2.236	0.00316
Rb	0.0316	0.0447	0.00837	0.0245	0.0132	0.122	3.162	0.949	0.400	0.00316	0.632	0.0632	0.0387	0.0100	0.00316	0.00548	0.106	0.00316
Ba	0.0548	0.387	0.0155	0.0316	0.0122	0.224	5.477	5.477	1.37	0.0791	0.632	3.46	0.158	0.00866	0.00447	0.00224	0.0224	0.00316
Sr	0.287	2.449	0.0173	0.0194	0.0100	0.274	0.235	2.236	2.24	1.94	4.47	1.00	0.0224	0.0316	0.00632	0.00346	0.187	0.00316
Pb	0.316	0.500	0.0316	0.112	0.0187	0.224	0.0316	0.224	0.224	0.316	0.100	1.00	0.316	0.0274	0.0158	0.000316	0.0316	0.00316
Th	0.0707	0.0316	0.0474	0.100	0.0155	0.141	0.0474	0.0173	0.224	0.791	18.0	324	0.0935	0.162	0.0158	0.00791	0.194	0.00316
U	0.0447	0.0548	0.0935	0.0316	0.0224	0.100	0.0707	0.0274	0.200	0.387	31.6	13.2	0.132	0.200	0.0237	0.0132	0.632	0.00316
Zr	0.235	0.0224	0.548	0.0346	0.0387	0.400	0.229	0.0224	1.34	0.194	949	0.173	0.221	2.24	1.22	0.0791	0.0612	0.00316
Hf	0.312	0.0324	0.387	0.0548	0.0224	0.548	0.316	0.0224	1.73	0.0707	949	11.2	0.158	3.74	1.50	0.100	0.0775	0.00316
Ta	0.0707	0.0447	0.0500	0.0671	0.0274	0.274	0.316	0.00316	8.66	0.00707	22.4	0.837	0.122	22.4	6.71	0.0707	0.0316	0.00316
Nb	0.112	0.0612	0.0265	0.0500	0.0194	0.559	0.474	0.0158	3.46	0.00354	22.4	0.837	0.137	33.5	4.47	0.0707	0.0316	0.00316
V	1.936	0.158	2.646	1.500	0.164	5.477	3.162	0.112	5.48	0.224	0.100	1.00	22.36	3.16	11.2	8.37	0.447	0.00316

Felsic compositions

Phases and, sill and mu are absent in this range; ep reappears.

Element	cpx	pl	g	opx	ol	amp	bi	afs	ttn	ap	zrc	ep	all	mgt	ru	FeTiOx	sp	cd	q
La	0.0474	0.112	0.00894	0.000837	0.000224	0.0725	0.0145	0.112	6.00	3.87	1.26	2.05	1414	0.0126	0.0112	0.0224	0.00245	0.0742	0.00316
Ce	0.0866	0.0894	0.0219	0.00265	0.000447	0.145	0.0190	0.0671	7.42	7.07	0.100	2.44	1175	0.0274	0.0141	0.0306	0.00387	0.0849	0.00316
Pr	0.145	0.0714	0.0566	0.00548	0.000935	0.235	0.0245	0.0447	8.83	11.1	2.00	2.89	949	0.0474	0.0157	0.0367	0.00600	0.0990	0.00316
Nd	0.216	0.0592	0.122	0.0110	0.00158	0.346	0.0312	0.0300	10.2	15.0	2.83	3.78	612	0.0624	0.0172	0.0412	0.00812	0.120	0.00316
Sm	0.302	0.0490	0.265	0.0180	0.00251	0.447	0.0387	0.0212	10.95	17.3	7.75	4.22	300	0.0725	0.0185	0.0548	0.0116	0.173	0.00316
Eu	0.387	0.707	0.424	0.0224	0.00316	0.524	0.0418	3.354	8.06	11.2	2.24	3.78	34.6	0.0361	0.000632	0.0447	0.0106	0.0316	0.00316
Gd	0.461	0.0387	0.822	0.0324	0.00424	0.590	0.0447	0.0167	10.2	18.4	20.5	4.67	116	0.0775	0.0195	0.0791	0.0145	0.403	0.00316
Tb	0.522	0.0338	1.323	0.0412	0.00629	0.635	0.0520	0.0150	9.30	17.9	28.5	4.59	58.3	0.0703	0.0205	0.0900	0.0150	0.671	0.00316
Dy	0.551	0.0300	1.936	0.0500	0.00908	0.669	0.0592	0.0145	7.88	15.7	44.2	4.50	31.6	0.0666	0.0222	0.0990	0.0150	1.146	0.00316
Y	0.600	0.0357	2.324	0.0671	0.00775	0.612	0.0663	0.0255	6.00	12.2	67.1	4.30	31.6	0.0592	0.0274	0.0707	0.0158	0.987	0.00316
Ho	0.586	0.0267	2.550	0.0620	0.0132	0.681	0.0693	0.0162	6.56	13.4	73.5	4.14	19.0	0.0620	0.0240	0.102	0.0141	1.581	0.00316
Er	0.608	0.0241	3.122	0.0735	0.0194	0.648	0.0748	0.0190	5.17	11.2	110	3.78	13.4	0.0566	0.0265	0.112	0.0133	2.291	0.00316
Tm	0.608	0.0222	3.518	0.0917	0.0242	0.604	0.0794	0.0200	3.73	8.94	140	3.37	10.2	0.0548	0.0291	0.117	0.0130	2.806	0.00316
Yb	0.586	0.0203	4.023	0.107	0.0274	0.536	0.0820	0.0232	2.57	6.71	173	2.96	7.75	0.0500	0.0315	0.117	0.0124	3.162	0.00316
Lu	0.560	0.0179	4.472	0.120	0.0283	0.458	0.0866	0.0274	1.67	4.47	224	2.55	6.71	0.0447	0.0335	0.110	0.0116	3.518	0.00316
Sc	4.743	0.0316	3.742	1.225	0.287	3.873	9.220	0.0200	2.24	0.316	63.2	0.0001	57.0	1.414	0.274	1.73	0.316	2.236	0.00316
Rb	0.00949	0.0548	0.000866	0.00548	0.00224	0.224	2.000	0.949	0.400	0.00316	0.632	0.0045	0.0632	0.0158	0.0100	0.00316	0.00548	0.106	0.00316
Ba	0.00500	0.335	0.000387	0.00173	0.00224	0.312	4.472	5.477	1.37	0.0791	0.632	0.408	3.46	0.0158	0.00866	0.00447	0.00224	0.0224	0.00316
Sr	0.122	1.658	0.0132	0.0141	0.000110	0.300	0.235	2.236	2.24	1.94	4.47	2.00	1.00	0.0122	0.0316	0.00632	0.00346	0.187	0.00316
Pb	0.0224	0.592	0.0122	0.0200	0.000194	0.0632	0.0316	0.224	0.224	0.316	0.316	0.500	1.00	0.0592	0.0274	0.0158	0.000316	0.0316	0.00316
Th	0.00935	0.100	0.00200	0.000316	0.000707	0.0141	0.0474	0.0173	0.224	0.791	18.0	156	324	0.0387	0.162	0.0158	0.00791	0.194	0.00316
U	0.00707	0.0632	0.00612	0.000500	0.000707	0.0194	0.0707	0.0274	0.200	0.387	31.6	1.29	13.2	0.0387	0.200	0.0237	0.0132	0.632	0.00316
Zr	0.0707	0.0100	0.300	0.0292	0.00316	0.335	0.0548	0.0224	1.34	0.194	949	0.100	0.173	0.151	2.24	1.22	0.0791	0.0612	0.00316
Hf	0.187	0.0155	0.252	0.0548	0.00548	0.391	0.0548	0.0224	1.73	0.0707	949	10.0	11.2	0.200	3.74	1.50	0.100	0.0775	0.00316
Ta	0.0180	0.0447	0.0180	0.00632	0.00500	0.221	0.187	0.00316	8.66	0.00707	22.4	0.226	0.837	0.100	22.4	6.71	0.0707	0.0316	0.00316
Nb	0.00894	0.0447	0.0132	0.00346	0.00274	0.158	0.274	0.0158	3.46	0.00354	22.4	0.226	0.837	0.100	33.5	4.47	0.0707	0.0316	0.00316
V	1.581	0.0671	2.449	1.000	0.0775	4.899	3.162	0.112	5.48	0.224	0.100	0.100	1.00	6.32	3.16	11.2	8.37	0.447	0.00316

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CO lattice strain model

The CO model (ported from TEPM v02.02, Cornet 2017) computes mineral/melt Kd values from first principles using the Brice (1975) lattice strain partitioning equation. Unlike OL, all Kd values are fully predictive and depend on the mineral composition, melt composition, temperature and pressure at each P-T node.

Elements and output order

Twenty-eight elements are predicted in the following fixed order:

Group	Elements
LILE 1+	Cs · Rb · K
LILE 2+	Ba · Sr
REE + Y + Sc	La · Ce · Pr · Nd · Sm · Eu · Gd · Tb · Dy · Y · Ho · Er · Tm · Yb · Lu · Sc
HFSE 4+	Ti · Hf · Zr
Actinides	U · Th
HFSE 5+	Ta · Nb

Brice lattice strain equation

The partition coefficient of an element i entering a crystallographic site of optimal-fit radius r₀ is:

where:

— peak partition coefficient at the optimal ionic radius

• — Young's modulus of the crystallographic site [GPa]

• — ionic radius of element i in the relevant coordination (Shannon, 1976)

• — optimal-fit radius of the site

• — temperature [K]

• — gas constant (8.3145 J mol⁻¹ K⁻¹)

• — Avogadro's number

A second variant ("mixed Brice") separates the elastic radius from the fixed reference cation radius when the peak is anchored to a cation with a known :

Mineral-specific models

Mineral site fractions are derived from the oxide wt% composition following Thermocalc a-x conventions:

Mineral	TC model	Reference for site fractions
cpx	cpx_G23	Green et al. (2025, after Holland et al. 2018)
garnet (g)	g_G23	Green et al. (2025, after Holland et al. 2018)
opx	opx_G23	Green et al. (2025, after Holland et al. 2018)
olivine (ol)	ol_H18	Holland et al. (2018)
feldspar (pl, afs)	fsp_H21	Holland et al. (2021)
amphibole (amp)	hb_G16	Green et al. (2016)

Clinopyroxene (cpx)

Element group	Model reference	Key parameters
REE 3+ (M2 site, 8-fold)	Sun & Liang (2012)	, from M2 Al content; from , , H₂O in melt
Sc	Hill et al. (2011)	, , , melt index
LILE 1+ (M2, mixed Brice)	Blundy & Wood (1994)	,  , ref =
LILE 2+ (M2, mixed Brice)	Blundy & Wood (1994)	,  , ref =
Ti (M1 site)	Hill et al. (2011)	, , , ,
HFSE 4+ (M1, mixed Brice)	Corgne et al. (2005)	, from , , ; ref =
HFSE 5+	—	Fixed regressions:  ;
Actinides U, Th (M2)	Blundy & Wood (2003)	from Mg-site exchange; from Brice relative to Th

Garnet (g)

Element group	Model reference	Key parameters
REE 3+ (X site, 8-fold)	van Westrenen & Draper (2007), Sun & Liang (2013)	, from ; from , ,
Sc	Adam & Green (2006)	Fixed:
LILE 1+	—	(fixed); , from , ,
LILE 2+ (X site, mixed Brice)	—	, ref =
Ti	—	Empirical regression to melt polymerisation index
HFSE 4+ (X or Y site)	—	Dual-site model when   ; mixed Brice with or as
HFSE 5+	Adam & Green (2006)	Fixed:  ,
Actinides	Salters & Longhi (1999)	from melt Fe+Mg+Si;

Orthopyroxene (opx)

Element group	Model reference	Key parameters
REE 3+ (M2 site, 8-fold)	Bédard (2007)	, from , ; from , ,
Sc	Frei et al. (2009)	Regression to ,
LILE 1+	Bédard (2007)	Regressions to melt SiO₂, Al₂O₃, MgO, FeO, Mg#
LILE 2+ (M2, mixed Brice)	Wood & Blundy (2013)	, ref =
HFSE 4+ (M1 site)	Frei et al. (2009)	, , from , , , ,
HFSE 5+	Bédard (2007)	, from
Actinides	Bédard (2007)	Regressions to Mg# and melt FeO, MgO

Plagioclase (pl) / alkali feldspar (afs)

Element group	Model reference	Key parameters
REE 3+ (A site, mixed Brice)	Dohmen & Blundy (2014)	, from ; anchored to
Sc	Dohmen & Blundy (2014)	Regression to melt MgO
LILE 1+ (A site, mixed Brice)	Dohmen & Blundy (2014)	, from ; ref =
LILE 2+ (A site, mixed Brice)	Dohmen & Blundy (2014)	from , ; ref =
HFSE 4+ (Ti, Zr, Hf)	Dohmen & Blundy (2014)	Regressions to melt SiO₂ and
HFSE 5+ (Ta, Nb)	Dohmen & Blundy (2014)	Regressions to melt SiO₂, MgO,
Actinides (U, Th)	Dohmen & Blundy (2014)	Regressions to

Olivine (ol)

Element group	Model reference	Key parameters
REE 3+ + Sc (M site, 8-fold)	Yao et al. (2012)	Å,   GPa; from melt Al₂O₃,
LILE 1+	Bédard (2005)	Fixed value if melt MgO > 1.11 wt%, otherwise 0.035
LILE 2+	Bédard (2005)	Brice with   Å,   GPa, ref =
HFSE 4+ (Ti, Hf, Zr)	Bédard (2005)	Piecewise regressions to melt SiO₂, MgO and Mg#
HFSE 5+ (Ta, Nb)	Bédard (2005)	Piecewise regressions to melt MgO
Actinides (U, Th)	Bédard (2005)	Piecewise regressions to melt MgO

Amphibole (amp)

Element group	Model reference	Key parameters
REE 3+ (M4 site, empirical)	Tiepolo et al. (2007)	Regression to melt SiO₂ via polymerisation index
Sc	Tiepolo et al. (2007)	Regression to polymerisation index
LILE 1+ (A site, Brice)	Dalpe & Baker (2000)	12-fold coordination;   Å,   GPa,
LILE 2+ (Ba, Sr)	Dalpe & Baker (2000)	from Brice; from regression to
HFSE 4+ (Ti, Hf, Zr)	Tiepolo et al. (2007)	Piecewise: regression for SiO₂ < 65 wt%; Brice otherwise
HFSE 5+ (Ta, Nb)	Tiepolo et al. (2007)	Piecewise: regression for SiO₂ < 56 wt%; Brice otherwise
Actinides (U, Th)	Tiepolo et al. (2007)	Regression to polymerisation index

References

• Shannon, R. D. (1976). Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides. Acta Crystallographica A, 32(5), 751–767.

• Brice, J. C. (1975). Some thermodynamic aspects of the growth of strained crystals. Journal of Crystal Growth, 28(2), 249–253.

• Blundy, J., & Wood, B. (1994). Prediction of crystal–melt partition coefficients from elastic moduli. Nature, 372, 452–454.

• Blundy, J., & Wood, B. (2003). Mineral-melt partitioning of uranium, thorium and their daughters. Reviews in Mineralogy and Geochemistry, 52(1), 59–123.

• Bédard, J. H. (2005). Partitioning coefficients between olivine and silicate melts. Lithos, 83(3–4), 394–419.

• Bédard, J. H. (2007). Trace element partitioning coefficients between silicate melts and orthopyroxene: Parameterizations of D variations. Chemical Geology, 244(1–2), 263–303.

• Adam, J., & Green, T. (2006). Trace element partitioning between mica- and amphibole-bearing garnet lherzolite and hydrous basanitic melt. Contributions to Mineralogy and Petrology, 152, 1–17.

• Dalpe, C., & Baker, D. R. (2000). Experimental investigation of large-ion-lithophile-element-, high-field-strength-element- and rare-earth-element-partitioning between calcic amphibole and basaltic melt. Contributions to Mineralogy and Petrology, 140, 233–250.

• Tiepolo, M., Oberti, R., Zanetti, A., Vannucci, R., & Foley, S. F. (2007). Trace-element partitioning between amphibole and silicate melt. Reviews in Mineralogy and Geochemistry, 67(1), 417–452.

• Corgne, A., Liebske, C., Wood, B. J., Rubie, D. C., & Frost, D. J. (2005). Silicate perovskite-melt partitioning of trace elements and geochemical signature of a deep perovskitic reservoir. Geochimica et Cosmochimica Acta, 69(2), 485–496.

• Dohmen, R., & Blundy, J. (2014). A predictive thermodynamic model for element partitioning between plagioclase and melt as a function of pressure, temperature and composition. American Journal of Science, 314(9), 1319–1372.

• Frei, D., Liebscher, A., Franz, G., Wunder, B., Klemme, S., & Blundy, J. (2009). Trace element partitioning between orthopyroxene and anhydrous silicate melt on the lherzolite solidus from 1.1 to 3.2 GPa and 1230 to 1535 °C. Contributions to Mineralogy and Petrology, 157, 473–490.

• Hill, E., Blundy, J. D., & Wood, B. J. (2011). Clinopyroxene-melt trace-element partitioning and the development of a predictive model for HFSE and Sc. Contributions to Mineralogy and Petrology, 161, 423–438.

• Salters, V. J. M., & Longhi, J. (1999). Trace element partitioning during the initial stages of melting beneath mid-ocean ridges. Earth and Planetary Science Letters, 166(1–2), 15–30.

• Sun, C., & Liang, Y. (2012). Distribution of REE between clinopyroxene and basaltic melt along a mantle adiabat. Earth and Planetary Science Letters, 327–328, 9–19.

• Sun, C., & Liang, Y. (2013). The importance of crystal chemistry and lattice strain in controlling REE partitioning between garnet and melt. Earth and Planetary Science Letters, 368, 64–75.

• van Westrenen, W., & Draper, D. S. (2007). Quantifying garnet-melt trace element partitioning using lattice-strain theory. Contributions to Mineralogy and Petrology, 154, 483–497.

• Wood, B. J., & Blundy, J. D. (2013). Trace element partitioning under crustal and uppermost mantle conditions. In Treatise on Geochemistry (2nd ed., vol. 3, pp. 421–448). Elsevier.

• Yao, L., Sun, C., & Liang, Y. (2012). A parameterized model for REE distribution between low-Ca pyroxene and basaltic melts. Contributions to Mineralogy and Petrology, 164, 261–280.