Al3Ni: enthalpy of formation

13 accepted literature formation-enthalpy value(s) (experimental 4, model 8, DFT 1); experimental median -38.5 kJ/mol-atom (n = 3); Materials Project -39.068 kJ/mol-atom (mp-aaabjkld); OQMD -39.608 kJ/mol-atom (oqmd-10517).

Systems: Al–Co–Cr–Ni · Al–Ni

Literature values

Enthalpy of formation of Al3Ni reported in the literature (13)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location	Quote
-43.2 unspecified ± 1.1	Al3Ni	1073	experimental	direct reaction calorimetry	Al–Ni	[1] Chen 2011 cites Chrifi-Alaoui 2004 doi	p. 4 report	The enthalpy of formation of the Al3 Ni phase has recently been determined by Chrifi-Alaoui et al. using direct reaction calorimetry [16]. It was reported to be -43.2 ± 1.1 kJ/mol-atoms relative to fcc Al and fcc Ni at 1073 K, by adopting the heat content of pure elements from Barin and Platzki [17].
-41 kJ/mol-atom	Al3Ni	298.15	experimental		Al–Ni	[1] Chen 2011 cites Chrifi-Alaoui 2004 doi	Table 1, p. 4, row 1 report
-38.5 kJ/mol-atom	Al3Ni	298.15	experimental		Al–Ni	[1] Chen 2011 cites Oelsen 1937	Table 1, p. 4, row 2 report
-37.7 kJ/mol-atom	Al3Ni	298.15	experimental		Al–Ni	[1] Chen 2011 cites Kubaschewski 1958 doi	Table 1, p. 4, row 3 report
-69.8016 kJ/mol (basis unstated)	Al0.75Ni0.25	298.15	model		Al–Ni	[2] Ansara 1988	Table 1, p. 5, row 9 report
-48 kJ/mol-atom	Al3Ni	298.15	model		Al–Ni	[1] Chen 2011 cites Dupin 2001 doi	Table 1, p. 4, row 6 report
-42.1 kJ/mol-atom	Al3Ni	298.15	model		Al–Ni	[1] Chen 2011 cites Shi 2009 doi	Table 1, p. 4, row 5 report
-40.7 kJ/mol-atom	Al3Ni	298.15	model		Al–Ni	[1] Chen 2011	Table 1, p. 4, row 7 report
-39.6 kJ/mol-atom	Al3Ni	298.15	model		Al–Ni	[1] Chen 2011 cites Wang 2009	Table 1, p. 4, row 4 report
-37.656 kJ/mol (basis unstated)	Al0.75Ni0.25	298.15	model		Al–Ni	[2] Ansara 1988 cites Hultgren 1973	Table 1, p. 5, row 10 report
-22.9 kJ/mol-atom	γ'-L12	298.15	model		Al–Co–Cr–Ni	[3] Liu 2016 cites ref. 86	Table 4, p. 38, row 19 report
-21.6 kJ/mol (basis unstated)	L12-Al3Ni		model	CALPHAD	Al–Ni	[4] Yang 2022	Table 3, p. 5, row 1 report
-21.919 kJ/mol (basis unstated)	L12-Al3Ni		DFT	DFT (OQMD)	Al–Ni	[4] Yang 2022	Table 3, p. 5, row 2 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 Al3Ni
Value	Unit	Printed	Reading	Method (class, basis)	Effective
-43.2	unspecified	1.1	0.05	unit 'unspecified' not convertible to kJ/mol-atom	1.1
-41	kJ/mol-atom		0.05	3.5 (unknown, calibrated)	3.5
-38.5	kJ/mol-atom		0.05	3.5 (unknown, calibrated)	3.5
-37.7	kJ/mol-atom		0.05	3.5 (unknown, calibrated)	3.5
-69.8016	kJ/mol (basis unstated)		5.000e-5	3.9 (model_calculated, calibrated)	3.9
-48	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-42.1	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-40.7	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-39.6	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-37.656	kJ/mol (basis unstated)		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-22.9	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-21.6	kJ/mol (basis unstated)		0.05	15.6 (model_calculated, calibrated)	15.6
-21.919	kJ/mol (basis unstated)		5.000e-4	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 Al3Ni
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaabjkld	-39.068	-0.404916	Pnma	0	0	no
OQMD	oqmd-10517	-39.608	-0.410514	Pnma	0	0	no
OQMD	oqmd-344444	-21.441	-0.222218	Pm-3m	18.1678	0.1883	yes

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

H.-L. Chen, E. Doernberg, P. Svoboda, R. Schmid-Fetzer, Thermodynamics of the Al3Ni phase and revision of the Al–Ni system, Thermochimica Acta 512, 189-195 (2011). doi:10.1016/j.tca.2010.10.005
I. Ansara, B. Sundman, P. Willemin, Thermodynamic modeling of ordered phases in the NiAl system, Acta Metallurgica 36, 977-982 (1988). doi:10.1016/0001-6160(88)90152-6
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
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}
}