NbNi3: enthalpy of formation

14 accepted literature formation-enthalpy value(s) (experimental 6, model 3, DFT 5); experimental median -31.715 kJ/mol-atom (n = 5); Materials Project -28.233 kJ/mol-atom (mp-aaaaacdv); OQMD -28.755 kJ/mol-atom (oqmd-30781).

Systems: Nb–Ni

Literature values

Enthalpy of formation of NbNi3 reported in the literature (14)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-32 kJ/mol-atom ± 2	NbNi3	600.15	experimental	Experimental	Nb–Ni	[1] Santhy 2015 cites Kubaschewski 2015	Table 6, p. 4, row 7 report
-32 kJ/mol-atom	NbNi3	298.15	experimental	Experimental	Nb–Ni	[1] Santhy 2015 cites Hultgren 1973	Table 6, p. 4, row 8 report
-31.715 kJ/mol-atom ± 2.218	Ni3Nb	298.15	experimental		Nb–Ni	[2] Bolcavage 1996 cites Argent 1959	Table 4, p. 8, row 2 report
-31.714 kJ/mol (basis unstated) ± 2.552	NbNi3	298.15	experimental	Experimental	Nb–Ni	[3] Joubert 2004 cites Argent 1959	Table 4, p. 5, row 4 report
-31.71 kJ/mol-atom ± 2.5	NbNi3	298.15	experimental	Experimental	Nb–Ni	[1] Santhy 2015 cites Argent 1959	Table 6, p. 4, row 6 report
-31.71 kJ/mol-atom	δ-NbNi3	298.15	experimental		Nb–Ni	[4] Sun 2023 cites Argent 1959	Table 6, p. 33, row 2 report
-33.925 kJ/mol-atom	Ni3Nb	298.15	model		Nb–Ni	[2] Bolcavage 1996	Table 4, p. 8, row 1 report
-32 kJ/mol-atom	NbNi3	298.15	model	Miedema	Nb–Ni	[1] Santhy 2015 cites Niessen 1988 doi	Table 6, p. 4, row 9 report
-30.645 kJ/mol (basis unstated)	NbNi3	298.15	model		Nb–Ni	[3] Joubert 2004	Table 4, p. 5, row 3 report
-33.41 kJ/mol-atom	NbNi3		DFT	First-principle	Nb–Ni	[1] Santhy 2015 cites Ravindran 1996 doi	Table 6, p. 4, row 10 report
-33.409 kJ/mol (basis unstated)	NbNi3	298.15	DFT	First principles	Nb–Ni	[3] Joubert 2004 cites Ravindran 1996 doi	Table 4, p. 5, row 5 report
-31.2 kJ/mol-atom	NbNi3	0	DFT	First-principle	Nb–Ni	[1] Santhy 2015	Table 6, p. 4, row 11 report
-28.51 kJ/mol-atom	δ-NbNi3	298.15	DFT	DFT and phonon calculations	Nb–Ni	[4] Sun 2023	Table 6, p. 33, row 1 report
-28.38 kJ/mol-atom	δ-NbNi3	0	DFT	DFT and phonon calculations	Nb–Ni	[4] Sun 2023	Table 6, p. 33, row 1 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 NbNi3
Value	Unit	Printed	Reading	Method (class, basis)	Effective
-32	kJ/mol-atom	2	0.05	4.1 (experimental_unspecified, cleaned_below_threshold)	4.1
-32	kJ/mol-atom		0.5	4.1 (experimental_unspecified, cleaned_below_threshold)	4.1
-31.715	kJ/mol-atom	2.218	5.000e-4	3.5 (unknown, calibrated)	3.5
-31.714	kJ/mol (basis unstated)	2.552	5.000e-4	16.4 (experimental_unspecified, cleaned_below_threshold)	16.4
-31.71	kJ/mol-atom	2.5	0.005	4.1 (experimental_unspecified, cleaned_below_threshold)	4.1
-31.71	kJ/mol-atom		0.005	3.5 (unknown, calibrated)	3.5
-33.925	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-32	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-30.645	kJ/mol (basis unstated)		5.000e-4	15.6 (model_calculated, calibrated)	15.6
-33.41	kJ/mol-atom		0.005	3.929 (dft, calibrated)	3.929
-33.409	kJ/mol (basis unstated)		5.000e-4	15.72 (dft, calibrated)	15.72
-31.2	kJ/mol-atom		0.05	3.929 (dft, calibrated)	3.929
-28.51	kJ/mol-atom		0.005	3.929 (dft, calibrated)	3.929
-28.38	kJ/mol-atom		0.005	3.929 (dft, calibrated)	3.929

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 NbNi3
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaaaacdv	-28.233	-0.292619	Pmmn	0	0	no
OQMD	oqmd-30781	-28.755	-0.298027	Pmmn	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

K. Santhy, K.C. Hari Kumar, Thermodynamic reassessment of Nb-Ni-Ti system with order–disorder model, Journal of Alloys and Compounds 619, 733-747 (2015). doi:10.1016/j.jallcom.2014.08.200
A. Bolcavage, U. R. Kattner, A reassessment of the calculated Ni-Nb phase diagram, JPE 17, 92-100 (1996). doi:10.1007/bf02665782
J.-M. Joubert, B. Sundman, N. Dupin, Assessment of the niobium–nickel system, Calphad 28, 299-306 (2004). doi:10.1016/j.calphad.2004.09.004
Hui Sun, Shun-Li Shang, Rushi Gong, Brandon J. Bocklund, Allison M. Beese, Zi-Kui Liu, Thermodynamic modeling of the Nb-Ni system with uncertainty quantification using PyCalphad and ESPEI, Calphad 82, 102563 (2023). doi:10.1016/j.calphad.2023.102563

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}
}