AlNi3: enthalpy of formation

29 accepted literature formation-enthalpy value(s) (experimental 17, model 11, DFT 1); experimental median -40.6 kJ/mol-atom (n = 7); Materials Project -41.884 kJ/mol-atom (mp-aaaaadvt); OQMD -42.323 kJ/mol-atom (oqmd-17890).

Systems: Al–Co–Cr–Ni · Al–Ni

Literature values

Enthalpy of formation of AlNi3 reported in the literature (29)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-49.6 kJ/mol (basis unstated) ± 1.3	γ′ (Ni3Al)	980	experimental		Al–Ni	[1] Ansara 1997 cites Es'kov 1974	Table 5, p. 9, row 4 report
-47 kJ/mol-atom	γ'-L12		experimental		Al–Co–Cr–Ni	[2] Liu 2016 cites ref. 85	Table 4, p. 38, row 23 report
-45.6 kJ/mol-atom ± 1.1	γ'-L12	298.15	experimental		Al–Co–Cr–Ni	[2] Liu 2016 cites ref. 87	Table 4, p. 38, row 24 report
-42.3 per mol-atom ± 1.6	Ni3Al	1123	experimental		Al–Ni	[3] Huang 1998 cites Rzyman 1996 doi	Table 3, p. 9, row 9 report
-42.2 per mol-atom ± 1.2	Ni3Al	947	experimental		Al–Ni	[3] Huang 1998 cites Rzyman 1996 doi	Table 3, p. 9, row 7 report
-42 per mol-atom ± 1.1	Ni3Al	521	experimental		Al–Ni	[3] Huang 1998 cites Rzyman 1996 doi	Table 3, p. 9, row 3 report
-41.6 per mol-atom ± 1.2	Ni3Al	756	experimental		Al–Ni	[3] Huang 1998 cites Rzyman 1996 doi	Table 3, p. 9, row 5 report
-41.4 kJ/mol (basis unstated) ± 4.9	γ′ (Ni3Al)	1600	experimental		Al–Ni	[1] Ansara 1997 cites Hilpert 1997	Table 5, p. 9, row 2 report
-41.3 kJ/mol-atom ± 1.3	γ'-L12	298.15	experimental		Al–Co–Cr–Ni	[2] Liu 2016 cites ref. 85	Table 4, p. 38, row 22 report
-41.3 per mol-atom ± 1.3	Ni3Al	300	experimental		Al–Ni	[3] Huang 1998 cites Rzyman 1996 doi	Table 3, p. 9, row 1 report
-40.6 kJ/mol-atom ± 1	γ'-L12	298.15	experimental		Al–Co–Cr–Ni	[2] Liu 2016 cites ref. 25	Table 4, p. 38, row 21 report
-40.6 kJ/mol (basis unstated) ± 1	γ′ (Ni3Al)	298.15	experimental		Al–Ni	[1] Ansara 1997 cites Kek 1990	Table 5, p. 9, row 6 report
-40.6 kJ/mol-atom ± 1	γ'-L12		experimental		Al–Co–Cr–Ni	[2] Liu 2016 cites ref. 85	Table 4, p. 38, row 23 report
-40.1 kJ/mol (basis unstated)	γ′ (Ni3Al)	298.15	experimental		Al–Ni	[1] Ansara 1997 cites \V 1937	Table 5, p. 9, row 8 report
-38.2 kJ/mol-atom ± 5	γ'-L12		experimental		Al–Co–Cr–Ni	[2] Liu 2016 cites ref. 85	Table 4, p. 38, row 23 report
-37.6 kJ/mol-atom ± 4.2	γ'-L12		experimental		Al–Co–Cr–Ni	[2] Liu 2016 cites ref. 85	Table 4, p. 38, row 23 report
-29.2 kJ/mol (basis unstated) ± 7	γ′ (Ni3Al)	298.15	experimental		Al–Ni	[1] Ansara 1997 cites Santandrea 1987	Table 5, p. 9, row 7 report
-46.39 kJ/mol-atom	γ'-L12	298.15	model		Al–Co–Cr–Ni	[2] Liu 2016 cites ref. 84	Table 4, p. 38, row 25 report
-44.8 kJ/mol (basis unstated)	γ′ (Ni3Al)	980	model		Al–Ni	[1] Ansara 1997	Table 5, p. 9, row 3 report
-43.338 kJ/mol (basis unstated)	L12-AlNi3		model	CALPHAD	Al–Ni	[4] Yang 2022	Table 3, p. 5, row 5 report
-43.2 per mol-atom	Ni3Al	756	model		Al–Ni	[3] Huang 1998	Table 3, p. 9, row 6 report
-43.2 per mol-atom	Ni3Al	947	model		Al–Ni	[3] Huang 1998	Table 3, p. 9, row 8 report
-42.9 per mol-atom	Ni3Al	1123	model		Al–Ni	[3] Huang 1998	Table 3, p. 9, row 10 report
-42.38 kJ/mol-atom	γ'-L12	298.15	model		Al–Co–Cr–Ni	[2] Liu 2016 cites ref. 86	Table 4, p. 38, row 26 report
-42.3 per mol-atom	Ni3Al	521	model		Al–Ni	[3] Huang 1998	Table 3, p. 9, row 4 report
-42 per mol-atom	Ni3Al	300	model		Al–Ni	[3] Huang 1998	Table 3, p. 9, row 2 report
-41.7 kJ/mol (basis unstated)	γ′ (Ni3Al)	1600	model		Al–Ni	[1] Ansara 1997	Table 5, p. 9, row 1 report
-40.6 kJ/mol (basis unstated)	γ′ (Ni3Al)	298.15	model		Al–Ni	[1] Ansara 1997	Table 5, p. 9, row 5 report
-43.45 kJ/mol (basis unstated)	L12-AlNi3		DFT	DFT (OQMD)	Al–Ni	[4] Yang 2022	Table 3, p. 5, 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 AlNi3
Value	Unit	Printed	Reading	Method (class, basis)	Effective
-49.6	kJ/mol (basis unstated)	1.3	0.05	14 (unknown, calibrated)	14
-47	kJ/mol-atom		0.05	3.5 (unknown, calibrated)	3.5
-45.6	kJ/mol-atom	1.1	0.05	3.5 (unknown, calibrated)	3.5
-42.3	per mol-atom	1.6	0.05	unit 'per mol-atom' not convertible to kJ/mol-atom	1.6
-42.2	per mol-atom	1.2	0.05	unit 'per mol-atom' not convertible to kJ/mol-atom	1.2
-42	per mol-atom	1.1	0.05	unit 'per mol-atom' not convertible to kJ/mol-atom	1.1
-41.6	per mol-atom	1.2	0.05	unit 'per mol-atom' not convertible to kJ/mol-atom	1.2
-41.4	kJ/mol (basis unstated)	4.9	0.05	14 (unknown, calibrated)	14
-41.3	kJ/mol-atom	1.3	0.05	3.5 (unknown, calibrated)	3.5
-41.3	per mol-atom	1.3	0.05	unit 'per mol-atom' not convertible to kJ/mol-atom	1.3
-40.6	kJ/mol-atom	1	0.05	3.5 (unknown, calibrated)	3.5
-40.6	kJ/mol (basis unstated)	1	0.05	14 (unknown, calibrated)	14
-40.6	kJ/mol-atom	1	0.05	3.5 (unknown, calibrated)	3.5
-40.1	kJ/mol (basis unstated)		0.05	14 (unknown, calibrated)	14
-38.2	kJ/mol-atom	5	0.05	3.5 (unknown, calibrated)	5
-37.6	kJ/mol-atom	4.2	0.05	3.5 (unknown, calibrated)	4.2
-29.2	kJ/mol (basis unstated)	7	0.05	14 (unknown, calibrated)	14
-46.39	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-44.8	kJ/mol (basis unstated)		0.05	15.6 (model_calculated, calibrated)	15.6
-43.338	kJ/mol (basis unstated)		5.000e-4	15.6 (model_calculated, calibrated)	15.6
-43.2	per mol-atom		0.05	unit 'per mol-atom' not convertible to kJ/mol-atom	unit 'per mol-atom' not convertible to kJ/mol-atom
-43.2	per mol-atom		0.05	unit 'per mol-atom' not convertible to kJ/mol-atom	unit 'per mol-atom' not convertible to kJ/mol-atom
-42.9	per mol-atom		0.05	unit 'per mol-atom' not convertible to kJ/mol-atom	unit 'per mol-atom' not convertible to kJ/mol-atom
-42.38	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-42.3	per mol-atom		0.05	unit 'per mol-atom' not convertible to kJ/mol-atom	unit 'per mol-atom' not convertible to kJ/mol-atom
-42	per mol-atom		0.05	unit 'per mol-atom' not convertible to kJ/mol-atom	unit 'per mol-atom' not convertible to kJ/mol-atom
-41.7	kJ/mol (basis unstated)		0.05	15.6 (model_calculated, calibrated)	15.6
-40.6	kJ/mol (basis unstated)		0.05	15.6 (model_calculated, calibrated)	15.6
-43.45	kJ/mol (basis unstated)		0.005	15.72 (dft, calibrated)	15.72

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 AlNi3
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaaaadvt	-41.884	-0.434095	Pm-3m	0	0	no
OQMD	oqmd-17890	-42.323	-0.438648	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

Ibrahim Ansara, Nathalie Dupin, Hans Leo Lukas, Bo Sundman, Thermodynamic assessment of the Al-Ni system, Journal of Alloys and Compounds 247, 20-30 (1997). doi:10.1016/s0925-8388(96)02652-7
Xuan L. Liu, Greta Lindwall, Thomas Gheno, Zi-Kui Liu, Thermodynamic modeling of Al–Co–Cr, Al–Co–Ni, Co–Cr–Ni ternary systems towards a description for Al–Co–Cr–Ni, Calphad 52, 125-142 (2016). doi:10.1016/j.calphad.2015.12.007
W. Huang, Y.A. Chang, A thermodynamic analysis of the NiAl system, Intermetallics 6, 487-498 (1998). doi:10.1016/s0966-9795(97)00099-x
Wei Yang, Peisheng Wang, Xiaozhong Huang, Shuyan Zhang, Thermodynamic analysis of the Al–Ni system, Intermetallics 149, 107647 (2022). doi:10.1016/j.intermet.2022.107647

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}
}