Ni3Si: enthalpy of formation

9 accepted literature formation-enthalpy value(s) (experimental 2, model 4, DFT 2, unspecified 1); experimental median -37.45 kJ/mol-atom (n = 2); Materials Project -44.25 kJ/mol-atom (mp-aaaaabfw); OQMD -44.834 kJ/mol-atom (oqmd-17803).

Systems: Ni–Si

Literature values

Enthalpy of formation of Ni3Si reported in the literature (9)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-37.7 kJ/mol-atom	Ni3Si–L12	298.15	experimental	Experiment	Ni–Si	[1] Yuan 2012 cites Oelsen 1936	Table 1, p. 4, row 7 report
-37.2 kJ/mol-atom	Ni3Si(β1)	298.15	experimental		Ni–Si	[2] Tokunaga 2003 cites Oelson 1936	Table 4, p. 7, row 1 report
-47.1 kJ/mol-atom	Ni3Si(β1)		model	CALPHAD assessment	Ni–Si	[2] Tokunaga 2003	Table 4, p. 7, row 5 report
-44.672 kJ/mol-atom	Ni3Si–L12	0	model	FP	Ni–Si	[1] Yuan 2012 cites Connetable 2011 doi	Table 1, p. 4, row 5 report
-40.582 kJ/mol-atom	Ni3Si–L12	0	model	CALPHAD	Ni–Si	[1] Yuan 2012 cites Du 1999 doi	Table 2, p. 4, row 6 report
-40.1 kJ/mol-atom	Ni3Si(β1)		model		Ni–Si	[2] Tokunaga 2003 cites Lindholm 1996 doi	Table 4, p. 7, row 6 report
-49.2 kJ/mol-atom	Ni3Si(β1)	0	DFT	ab initio	Ni–Si	[2] Tokunaga 2003	Table 4, p. 7, row 4 report
-40.02 kJ/mol-atom	Ni3Si(D024)	0	DFT	Ab initio	Ni–Si	[3] Tokunaga 2004	Table 2, p. 3, row 10 report
-44.671 kJ/mol-atom	Ni3Si–L12	0	unspecified	FP	Ni–Si	[1] Yuan 2012	Table 1, p. 4, row 4 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 Ni3Si
Value	Unit	Reading	Method (class, basis)	Effective
-37.7	kJ/mol-atom	5.000e-4	4.1 (experimental_unspecified, cleaned_below_threshold)	4.1
-37.2	kJ/mol-atom	0.05	3.5 (unknown, calibrated)	3.5
-47.1	kJ/mol-atom	0.05	3.9 (model_calculated, calibrated)	3.9
-44.672	kJ/mol-atom	5.000e-4	3.9 (model_calculated, calibrated)	3.9
-40.582	kJ/mol-atom	5.000e-4	3.9 (model_calculated, calibrated)	3.9
-40.1	kJ/mol-atom	0.05	3.9 (model_calculated, calibrated)	3.9
-49.2	kJ/mol-atom	0.05	9.966 (dft, calibrated)	9.966
-40.02	kJ/mol-atom	0.005	9.966 (dft, calibrated)	9.966
-44.671	kJ/mol-atom	5.000e-4	4.1 (experimental_unspecified, cleaned_below_threshold)	4.1

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 Ni3Si
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaaaabfw	-44.25	-0.458622	Pm-3m	0	0	no
OQMD	oqmd-17803	-44.834	-0.46467	Pm-3m	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

Xiaoming Yuan, Lijun Zhang, Yong Du, Wei Xiong, Ying Tang, Aijun Wang et al., A new approach to establish both stable and metastable phase equilibria for fcc ordered/disordered phase transition: application to the Al–Ni and Ni–Si systems, Materials Chemistry and Physics 135, 94-105 (2012). doi:10.1016/j.matchemphys.2012.04.028
Tatsuya Tokunaga, Kazumasa Nishio, Hiroshi Ohtani, Mitsuhiro Hasebe, Thermodynamic assessment of the Ni–Si system by incorporating ab initio energetic calculations into the CALPHAD approach, Calphad 27, 161-168 (2003). doi:10.1016/s0364-5916(03)00049-x
Tatsuya Tokunaga, Koji Hashima, Hiroshi Ohtani, Mitsuhiro Hasebe, Thermodynamic Analysis of the Ni-Si-Ti System Using Thermochemical Properties Determined from Ab Initio Calculations, Mater. Trans. 45, 1507-1514 (2004). doi:10.2320/matertrans.45.1507

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}
}