SiV3: enthalpy of formation

16 accepted literature formation-enthalpy value(s) (experimental 10, model 4, DFT 1, unspecified 1); experimental median -41.775 kJ/mol-atom (n = 10); Materials Project -42.956 kJ/mol-atom (mp-aaaaadut); OQMD -45.324 kJ/mol-atom (oqmd-4182).

Systems: Si–V

Literature values

Enthalpy of formation of SiV3 reported in the literature (16)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-46.4 kJ/mol-atom ± 1	V3Si	298.15	experimental	Direct synthesis calorimetry	Si–V	[1] Zhang 2008 cites Meschel 1998 doi	Table 2, p. 3, row 12 report
-46.4 kJ/mol-atom ± 1	V3Si	298.15	experimental		Si–V	[2] Broz 2013 cites Meschel 1998 doi	Table 2, p. 6, row 12 report
-45.1 kJ/mol-atom ± 2	V3Si	298.15	experimental		Si–V	[2] Broz 2013 cites Eremenko 1975	Table 2, p. 6, row 10 report
-45.1 kJ/mol-atom ± 2	V3Si	298.15	experimental	emf measurement	Si–V	[1] Zhang 2008 cites Eremenko 1976	Table 2, p. 3, row 7 report
-41.8 kJ/mol-atom ± 1	V3Si	298.15	experimental		Si–V	[2] Broz 2013 cites P 2000	Table 2, p. 6, row 13 report
-41.75 kJ/mol-atom ± 1	V3Si	298.15	experimental	Fluorine bomb calorimetry	Si–V	[1] Zhang 2008 cites OHare 2000 doi	Table 2, p. 3, row 14 report
-38.8 kJ/mol-atom ± 1	V3Si	298.15	experimental		Si–V	[2] Broz 2013 cites Storms 1985	Table 2, p. 6, row 11 report
-38.75 kJ/mol-atom ± 1	V3Si	298.15	experimental	Knudsen cell mass spectrometry	Si–V	[1] Zhang 2008 cites Storms 1985	Table 2, p. 3, row 10 report
-35.3 kJ/mol-atom ± 3	V3Si	298.15	experimental		Si–V	[2] Broz 2013 cites Gorelkin 1971	Table 2, p. 6, row 9 report
-35.25 kJ/mol-atom ± 3	V3Si	298.15	experimental	Direct reaction calorimetry	Si–V	[1] Zhang 2008 cites Gorelkin 1971	Table 2, p. 3, row 3 report
-45.2 kJ/mol-atom	V3Si		model		Si–V	[2] Broz 2013 cites Zhang 2007 doi	Table 2, p. 6, row 15 report
-44.3 kJ/mol-atom	V3Si	0	model		Si–V	[2] Broz 2013 cites Zhang 2008 doi	Table 2, p. 6, row 16 report
-33.9 kJ/mol-atom	V3Si		model		Si–V	[2] Broz 2013 cites Chen 2006 doi	Table 2, p. 6, row 14 report
-33.88 kJ/mol-atom	V3Si	298.15	model	Miedema model	Si–V	[1] Zhang 2008 cites Chen 2006 doi	Table 2, p. 3, row 18 report
-45.23 kJ/mol-atom	V3Si	298.15	DFT	First-principles	Si–V	[1] Zhang 2008 cites Zhang 2007 doi	Table 2, p. 3, row 22 report
-44.5 kJ/mol-atom	V3Si	0	unspecified		Si–V	[2] Broz 2013	Table 2, p. 6, row 8 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 SiV3
Value	Unit	Printed	Reading	Method (class, basis)	Effective
-46.4	kJ/mol-atom	1	0.05	3.2 (solution_reaction_calorimetry, calibrated)	3.2
-46.4	kJ/mol-atom	1	0.05	3.5 (unknown, calibrated)	3.5
-45.1	kJ/mol-atom	2	0.05	3.5 (unknown, calibrated)	3.5
-45.1	kJ/mol-atom	2	0.05	4.6 (emf, cleaned_below_threshold)	4.6
-41.8	kJ/mol-atom	1	0.05	3.5 (unknown, calibrated)	3.5
-41.75	kJ/mol-atom	1	0.005	1 (combustion_calorimetry, cleaned_below_threshold)	1
-38.8	kJ/mol-atom	1	0.05	3.5 (unknown, calibrated)	3.5
-38.75	kJ/mol-atom	1	0.005	4.2 (kems_vapour, calibrated)	4.2
-35.3	kJ/mol-atom	3	0.05	3.5 (unknown, calibrated)	3.5
-35.25	kJ/mol-atom	3	0.005	3.2 (solution_reaction_calorimetry, calibrated)	3.2
-45.2	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-44.3	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-33.9	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-33.88	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-45.23	kJ/mol-atom		0.005	9.966 (dft, calibrated)	9.966
-44.5	kJ/mol-atom		0.05	3.5 (unknown, calibrated)	3.5

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 SiV3
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaaaadut	-42.956	-0.445208	Pm-3n	0	0	no
OQMD	oqmd-4182	-45.324	-0.469756	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

Chao Zhang, Yong Du, Wei Xiong, Honghui Xu, Philip Nash, Yifang Ouyang et al., Thermodynamic modeling of the V–Si system supported by key experiments, Calphad 32, 320-325 (2008). doi:10.1016/j.calphad.2007.12.005
P. Broz, A.U. Khan, H. Niu, X.-Q. Chen, D. Li, J. Vrestal et al., The system Ta–V–Si: Thermodynamic modeling, Journal of Solid State Chemistry 199, 171-180 (2013). doi:10.1016/j.jssc.2012.12.003

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}
}