MoNi3: enthalpy of formation

13 accepted literature formation-enthalpy value(s) (DFT 13).

Literature values

Enthalpy of formation of MoNi3 reported in the literature (13)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-8.54 kJ/mol (basis unstated)	Ni₃Mo	0	DFT	first-principles	Mo–Ni	[1] Zhou 2005 cites Wang 2005 doi	Table 2, p. 4, row 42 report
-8.54 kJ/mol (basis unstated)	Ni3Mo		DFT	first-principles	Mo–Ni	[1] Zhou 2005 cites Wang 2005 doi	Table 2, p. 4, row 42 report
-4.663 kJ/mol (basis unstated)	Ni₀.₇₅Mo₀.₂₅	0	DFT	first-principles	Mo–Ni	[1] Zhou 2005	Table 2, p. 4, row 33 report
-4.663 kJ/mol (basis unstated)	Ni0.75Mo0.25		DFT	first-principles	Mo–Ni	[1] Zhou 2005	Table 2, p. 4, row 33 report
-1.86 kJ/mol-atom	Ni3Mo		DFT	first-principles calculations	Mo–Ni	[2] Zhou 2009	Table 6, p. 7, row 38 report
2.84 kJ/mol (basis unstated)	Ni3Mo		DFT	first-principles	Mo–Ni	[1] Zhou 2005	Table 2, p. 4, row 44 report
2.84 kJ/mol (basis unstated)	Ni₃Mo	0	DFT	first-principles	Mo–Ni	[1] Zhou 2005	Table 2, p. 4, row 44 report
5.083 kJ/mol (basis unstated)	Ni₀.₇₅Mo₀.₂₅	0	DFT	first-principles	Mo–Ni	[1] Zhou 2005	Table 2, p. 4, row 30 report
5.083 kJ/mol (basis unstated)	Ni0.75Mo0.25		DFT	first-principles	Mo–Ni	[1] Zhou 2005	Table 2, p. 4, row 30 report
17.06 kJ/mol (basis unstated)	Ni₃Mo	0	DFT	first-principles	Mo–Ni	[1] Zhou 2005	Table 2, p. 4, row 43 report
17.06 kJ/mol (basis unstated)	Ni3Mo		DFT	first-principles	Mo–Ni	[1] Zhou 2005	Table 2, p. 4, row 43 report
42.65 kJ/mol (basis unstated)	Ni₃Mo	0	DFT	first-principles	Mo–Ni	[1] Zhou 2005	Table 2, p. 4, row 41 report
42.65 kJ/mol (basis unstated)	Ni3Mo		DFT	first-principles	Mo–Ni	[1] Zhou 2005	Table 2, p. 4, row 41 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 MoNi3
Value	Unit	Reading	Method (class, basis)	Effective
-8.54	kJ/mol (basis unstated)	0.005	15.72 (dft, calibrated)	15.72
-8.54	kJ/mol (basis unstated)	0.005	15.72 (dft, calibrated)	15.72
-4.663	kJ/mol (basis unstated)	5.000e-4	3.929 (dft, calibrated)	3.929
-4.663	kJ/mol (basis unstated)	5.000e-4	3.929 (dft, calibrated)	3.929
-1.86	kJ/mol-atom	0.005	3.929 (dft, calibrated)	3.929
2.84	kJ/mol (basis unstated)	0.005	15.72 (dft, calibrated)	15.72
2.84	kJ/mol (basis unstated)	0.005	15.72 (dft, calibrated)	15.72
5.083	kJ/mol (basis unstated)	5.000e-4	3.929 (dft, calibrated)	3.929
5.083	kJ/mol (basis unstated)	5.000e-4	3.929 (dft, calibrated)	3.929
17.06	kJ/mol (basis unstated)	0.005	15.72 (dft, calibrated)	15.72
17.06	kJ/mol (basis unstated)	0.005	15.72 (dft, calibrated)	15.72
42.65	kJ/mol (basis unstated)	0.005	15.72 (dft, calibrated)	15.72
42.65	kJ/mol (basis unstated)	0.005	15.72 (dft, calibrated)	15.72

Sources

S.H. Zhou, Y. Wang, C. Jiang, J.Z. Zhu, L.-Q. Chen, Z.-K. Liu, First-principles calculations and thermodynamic modeling of the Ni–Mo system, Materials Science and Engineering: A 397, 288-296 (2005). doi:10.1016/j.msea.2005.02.037
S.H. Zhou, Y. Wang, L.-Q. Chen, Z.-K. Liu, R.E. Napolitano, Solution-based thermodynamic modeling of the Ni–Ta and Ni–Mo–Ta systems using first-principle calculations, Calphad 33, 631-641 (2009). doi:10.1016/j.calphad.2009.06.006

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}
}