Mo3Si: enthalpy of formation

31 accepted literature formation-enthalpy value(s) (experimental 9, model 21, DFT 1); experimental median -29.1 kJ/mol-atom (n = 9); Materials Project -30.345 kJ/mol-atom (mp-aaaaabxb); OQMD -29.355 kJ/mol-atom (oqmd-5887).

Systems: Mo–Si

Literature values

Enthalpy of formation of Mo3Si reported in the literature (31)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-31.3 kJ/mol-atom ± 1.5	Mo3Si	298.15	experimental	Combustion calorimetry	Mo–Si	[1] Czerny 2024 cites Tomaszkiewicz 1996	Table 8, p. 10, row 24 report
-30.5 kJ/mol-atom ± 1.5	Mo3Si	298.15	experimental	EMF	Mo–Si	[1] Czerny 2024 cites Fujiwara 2007	Table 8, p. 10, row 15 report
-29.1 kJ/mol-atom ± 3	Mo3Si	298.15	experimental		Mo–Si	[2] Liu 2000 cites Chart 1973	Table 2, p. 6, row 3 report
-29.1 kJ/mol-atom ± 3	Mo3Si	298.15	experimental	Knudsen effusion	Mo–Si	[1] Czerny 2024 cites Chart 1974	Table 8, p. 10, row 40 report
-29.1 kJ/mol-atom ± 3	Mo3Si	298.15	experimental		Mo–Si	[2] Liu 2000 cites Chart 1974 doi	Table 2, p. 6, row 2 report
-29.1 kJ/mol-atom ± 3	Mo3Si	298.15	experimental	Exp	Mo–Si	[3] Geng 2010 cites Chart 1974 doi	Table 2, p. 6, row 2 report
-25.418 kJ/mol-atom	Mo3Si	298.15	experimental		Mo–Si	[2] Liu 2000 cites Barin 1989	Table 2, p. 6, row 4 report
-24.89 kJ/mol-atom ± 2.09	Mo3Si	298.15	experimental		Mo–Si	[2] Liu 2000 cites Hultgren 1973	Table 2, p. 6, row 1 report
-24.4 kJ/mol-atom ± 4.2	Mo3Si	298.15	experimental	Knudsen effusion	Mo–Si	[1] Czerny 2024 cites Searcy 1960	Table 8, p. 10, row 43 report
-39.5 kJ/mol-atom	Mo3Si	298.15	model	Prediction	Mo–Si	[1] Czerny 2024 cites Kaufman 1979	Table 8, p. 10, row 36 report
-35.83 kJ/mol-atom	Mo3Si	298.15	model	Local density approximation	Mo–Si	[1] Czerny 2024 cites Zhong 2016	Table 8, p. 10, row 4 report
-32.28 kJ/mol-atom	Mo3Si	298.15	model	Generalized gradient approximation	Mo–Si	[1] Czerny 2024 cites Zhong 2016	Table 8, p. 10, row 5 report
-31.75 kJ/mol-atom	Mo3Si	298.15	model		Mo–Si	[2] Liu 2000 cites Costa 1994	Table 2, p. 6, row 7 report
-31.75 kJ/mol-atom	Mo3Si	298.15	model		Mo–Si	[3] Geng 2010 cites Costa 1994	Table 2, p. 6, row 7 report
-29.8052 kJ/mol-atom	Mo3Si	298.15	model		Mo–Si	[2] Liu 2000 cites Bai 1999	Table 2, p. 6, row 8 report
-29.8052 kJ/mol-atom	Mo3Si	298.15	model		Mo–Si	[3] Geng 2010 cites Bai 1999	Table 2, p. 6, row 8 report
-29.7102 kJ/mol-atom	Mo3Si	298.15	model		Mo–Si	[2] Liu 2000 cites Vahlas 1989 doi	Table 2, p. 6, row 6 report
-29.7102 kJ/mol-atom	Mo3Si	298.15	model	Assessed	Mo–Si	[3] Geng 2010 cites Vahlas 1989 doi	Table 2, p. 6, row 6 report
-29.6 kJ/mol-atom	Mo3Si	298.15	model	Calculation similar to Miedema	Mo–Si	[1] Czerny 2024 cites Machlin 1981	Table 8, p. 10, row 35 report
-29.3 kJ/mol-atom	Mo3Si	298.15	model	Assessment	Mo–Si	[1] Czerny 2024	Table 8, p. 10, row 1 report
-29.3 kJ/mol-atom	Mo3Si	298.15	model	Assessment	Mo–Si	[1] Czerny 2024 cites Guo 2012	Table 8, p. 10, row 9 report
-29.259 kJ/mol-atom	Mo3Si	298.15	model	CALPHAD	Mo–Si	[3] Geng 2010	Table 2, p. 6, row 10 report
-29.1 kJ/mol-atom ± 3	Mo3Si	298.15	model		Mo–Si	[3] Geng 2010 cites Chart 1973	Table 2, p. 6, row 3 report
-28.372 kJ/mol-atom	Mo3Si	298.15	model		Mo–Si	[2] Liu 2000 cites Kaufman 1997	Table 2, p. 6, row 5 report
-28.372 kJ/mol-atom	Mo3Si	298.15	model		Mo–Si	[3] Geng 2010 cites Kaufman 1997	Table 2, p. 6, row 5 report
-27.9 kJ/mol-atom	Mo3Si	298.15	model		Mo–Si	[2] Liu 2000	Table 2, p. 6, row 9 report
-27.9 kJ/mol-atom	Mo3Si	298.15	model	CALPHAD	Mo–Si	[3] Geng 2010 cites Liu 2000 doi	Table 2, p. 6, row 9 report
-26 kJ/mol-atom	Mo3Si	298.15	model	Prediction with Miedema model	Mo–Si	[1] Czerny 2024 cites Niessen 1981	Table 8, p. 10, row 33 report
-25.418 kJ/mol-atom	Mo3Si	298.15	model		Mo–Si	[3] Geng 2010 cites Barin 1989	Table 2, p. 6, row 4 report
-24.89 kJ/mol-atom ± 2.09	Mo3Si	298.15	model		Mo–Si	[3] Geng 2010 cites Hultgren 1973	Table 2, p. 6, row 1 report
-29.5 kJ/mol-atom	Mo3Si	298.15	DFT	DFT	Mo–Si	[1] Czerny 2024 cites Colinet 2016	Table 8, p. 10, row 6 report

Uncertainty budget

Components kept separate, in the value's unit (literature SCHEMA.md, UNCERTAINTY_CALIBRATION.md): effective = max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter). The method floor is the robust between-study scatter of the method class in ORCHID (calibrated) or a documented prior; printed values and printed uncertainties are unchanged.

Uncertainty budget of the literature values of Mo3Si
Value	Unit	Printed	Reading	Method (class, basis)	Effective
-31.3	kJ/mol-atom	1.5	0.05	1 (combustion_calorimetry, cleaned_below_threshold)	1.5
-30.5	kJ/mol-atom	1.5	0.05	4.6 (emf, cleaned_below_threshold)	4.6
-29.1	kJ/mol-atom	3	0.05	3.5 (unknown, calibrated)	3.5
-29.1	kJ/mol-atom	3	0.05	4.2 (kems_vapour, calibrated)	4.2
-29.1	kJ/mol-atom	3	0.05	3.5 (unknown, calibrated)	3.5
-29.1	kJ/mol-atom	3	0.05	4.1 (experimental_unspecified, cleaned_below_threshold)	4.1
-25.418	kJ/mol-atom		5.000e-4	3.5 (unknown, calibrated)	3.5
-24.89	kJ/mol-atom	2.09	0.005	3.5 (unknown, calibrated)	3.5
-24.4	kJ/mol-atom	4.2	0.05	4.2 (kems_vapour, calibrated)	4.2
-39.5	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-35.83	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-32.28	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-31.75	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-31.75	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-29.8052	kJ/mol-atom		5.000e-5	3.9 (model_calculated, calibrated)	3.9
-29.8052	kJ/mol-atom		5.000e-5	3.9 (model_calculated, calibrated)	3.9
-29.7102	kJ/mol-atom		5.000e-5	3.9 (model_calculated, calibrated)	3.9
-29.7102	kJ/mol-atom		5.000e-5	3.9 (model_calculated, calibrated)	3.9
-29.6	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-29.3	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-29.3	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-29.259	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-29.1	kJ/mol-atom	3	0.05	3.9 (model_calculated, calibrated)	3.9
-28.372	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-28.372	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-27.9	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-27.9	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-26	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-25.418	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-24.89	kJ/mol-atom	2.09	0.005	3.9 (model_calculated, calibrated)	3.9
-29.5	kJ/mol-atom		0.05	9.966 (dft, calibrated)	9.966

DFT formation energies

Lowest-energy entries at this composition. Materials Project and OQMD use different energy references and are never averaged. 1 eV/atom = 96.485 kJ/mol-atom.

DFT formation energy of Mo3Si
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaaaabxb	-30.345	-0.314507	Pm-3n	0	0	no
OQMD	oqmd-5887	-29.355	-0.304242	Pm-3n	0	0	no

DFT sources: A. Jain et al., Commentary: The Materials Project: A materials genome approach to accelerating materials innovation, APL Materials 1 (2013) 011002. doi:10.1063/1.4812323 (CC BY 4.0); J. E. Saal et al., JOM 65 (2013) 1501-1509; S. Kirklin et al., npj Comput. Mater. 1 (2015) 15010. doi:10.1007/s11837-013-0755-4 (CC BY 4.0);

Sources

Andreas Klaus Czerny, Wenhao Ma, Clemens Simon Hausner, Peter Franke, Magnus Rohde, Hans Jürgen Seifert, Thermodynamic Assessment of the Mo–Si System, Adv Eng Mater 26 (2024). doi:10.1002/adem.202302085
Y Liu, G Shao, P Tsakiropoulos, Thermodynamic reassessment of the Mo–Si and Al–Mo–Si systems, Intermetallics 8, 953-962 (2000). doi:10.1016/s0966-9795(00)00068-6
Tai Geng, Changrong Li, Xinqing Zhao, Huibin Xu, Zhenmin Du, Cuiping Guo, Thermodynamic assessment of the Nb–Si–Mo system, Calphad 34, 363-376 (2010). doi:10.1016/j.calphad.2010.07.003

Please cite

R. Arróyave, J. Saal, D. Shin, ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature (version 2026.10; Version 1, machine-extracted), Zenodo (2026). doi:10.5281/zenodo.23735569
R. Arróyave, J. Saal, D. Shin, ORCHID-Parity: DFT-vs-experiment formation-enthalpy benchmark (version 2026.10; Version 1, machine-extracted), Zenodo (2026). doi:10.5281/zenodo.23735943
R. Arróyave, J. Saal, D. Shin, ORCHID data: umbrella record of the ORCHID datasets (version 2026.10; Version 1, machine-extracted), Zenodo (2026). doi:10.5281/zenodo.23736065

Also cite the original source of every value you use (paper_citation / paper_doi, and cited_dois for values the paper cites from earlier work); A. Jain et al., The Materials Project: A materials genome approach to accelerating materials innovation, APL Materials 1 (2013) 011002, https://doi.org/10.1063/1.4812323 (CC BY 4.0); J. E. Saal et al., JOM 65 (2013) 1501, https://doi.org/10.1007/s11837-013-0755-4 and S. Kirklin et al., npj Comput. Mater. 1 (2015) 15010, https://doi.org/10.1038/npjcompumats.2015.10 (CC BY 4.0); G. Kim, S. V. Meschel, P. Nash, W. Chen, Experimental formation enthalpies for intermetallic phases and other inorganic compounds, Scientific Data 4 (2017) 170162, https://doi.org/10.1038/sdata.2017.162; B. Hallstedt, The SGTE collection of binary datasets, Calphad 89 (2025) 102833, https://doi.org/10.1016/j.calphad.2025.102833 (CC BY 4.0), and the original assessment named in each file. Version 1, machine-extracted: values were read by language-model readers constrained to quote their source and checked automatically, and the release was then audited on the printed pages by adversarial audits, an independent second review of fit-facing records and a preliminary human review of a frozen sample. Flags such as accepted and ESPEI-ready record screening results, not certification; known issues are listed in the release notes.

@misc{orchid_literature_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735569},
  url       = {https://doi.org/10.5281/zenodo.23735569},
  note      = {Version 1, machine-extracted}
}

@misc{orchid_dft_benchmark_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Parity: DFT-vs-experiment formation-enthalpy benchmark}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735943},
  url       = {https://doi.org/10.5281/zenodo.23735943},
  note      = {Version 1, machine-extracted}
}

@misc{orchid_data_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID data: umbrella record of the ORCHID datasets}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23736065},
  url       = {https://doi.org/10.5281/zenodo.23736065},
  note      = {Version 1, machine-extracted}
}