AlNi: enthalpy of formation

11 accepted literature formation-enthalpy value(s) (experimental 7, model 3, DFT 1); experimental median -66.1 kJ/mol-atom (n = 7); Materials Project -63.568 kJ/mol-atom (mp-aaaaacff); OQMD -64.592 kJ/mol-atom (oqmd-94913).

Systems: Al–Co–Cr–Ni · Al–Ni

Literature values

Enthalpy of formation of AlNi reported in the literature (11)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-67.4 kJ/mol-atom ± 2.55	B2		experimental		Al–Co–Cr–Ni	[1] Liu 2016 cites ref. 83	Table 4, p. 38, row 7 report
-67 kJ/mol-atom	B2		experimental		Al–Co–Cr–Ni	[1] Liu 2016 cites ref. 83	Table 4, p. 38, row 7 report
-66.4 kJ/mol-atom ± 2	B2		experimental		Al–Co–Cr–Ni	[1] Liu 2016 cites ref. 83	Table 4, p. 38, row 7 report
-66.1 kJ/mol-atom ± 1.3	B2	298.15	experimental		Al–Co–Cr–Ni	[1] Liu 2016 cites ref. 83	Table 4, p. 38, row 6 report
-66 kJ/mol-atom ± 0.13	B2		experimental		Al–Co–Cr–Ni	[1] Liu 2016 cites ref. 83	Table 4, p. 38, row 7 report
-62 kJ/mol-atom	B2		experimental		Al–Co–Cr–Ni	[1] Liu 2016 cites ref. 83	Table 4, p. 38, row 7 report
-58.3 kJ/mol-atom ± 1.1	B2		experimental		Al–Co–Cr–Ni	[1] Liu 2016 cites ref. 83	Table 4, p. 38, row 7 report
-67.18 kJ/mol-atom	B2	298.15	model		Al–Co–Cr–Ni	[1] Liu 2016 cites ref. 84	Table 4, p. 38, row 8 report
-66.8444 kJ/mol (basis unstated)	Al0.50Ni0.50	298.15	model		Al–Ni	[2] Ansara 1988	Table 1, p. 5, row 13 report
-62.999 kJ/mol (basis unstated)	L10-Al2Ni2		model	CALPHAD	Al–Ni	[3] Yang 2022	Table 3, p. 5, row 3 report
-62.264 kJ/mol (basis unstated)	L10-Al2Ni2		DFT	DFT (OQMD)	Al–Ni	[3] Yang 2022	Table 3, p. 5, 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 AlNi
Value	Unit	Printed	Reading	Method (class, basis)	Effective
-67.4	kJ/mol-atom	2.55	0.05	3.5 (unknown, calibrated)	3.5
-67	kJ/mol-atom		0.05	3.5 (unknown, calibrated)	3.5
-66.4	kJ/mol-atom	2	0.05	3.5 (unknown, calibrated)	3.5
-66.1	kJ/mol-atom	1.3	0.05	3.5 (unknown, calibrated)	3.5
-66	kJ/mol-atom	0.13	0.05	3.5 (unknown, calibrated)	3.5
-62	kJ/mol-atom		0.05	3.5 (unknown, calibrated)	3.5
-58.3	kJ/mol-atom	1.1	0.05	3.5 (unknown, calibrated)	3.5
-67.18	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-66.8444	kJ/mol (basis unstated)		5.000e-5	3.9 (model_calculated, calibrated)	3.9
-62.999	kJ/mol (basis unstated)		5.000e-4	7.8 (model_calculated, calibrated)	7.8
-62.264	kJ/mol (basis unstated)		5.000e-4	7.858 (dft, calibrated)	7.858

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 AlNi
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaaaacff	-63.568	-0.65884	Pm-3m	0	0	no
OQMD	oqmd-94913	-64.592	-0.669446	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

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
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
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}
}