Ni system

60 accepted literature values from 20 paper(s) (experimental 12, model 16, DFT 22, unspecified 10); 0 calculated phase diagram(s).

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Accepted values by evidence class
Evidence class	Values
experimental	12
model	16
DFT	22
unspecified	10

Accepted values by property group
Property group	Values
phase transition	12
formation	20
activity / EMF / Gibbs energy	8
crystal structure	20

Formation enthalpies

Literature values in kJ/mol-atom where the per-atom basis is known. DFT columns: the lowest-energy entry at the same composition (Materials Project 2026.04.13, OQMD v1.8; different energy references, never averaged), from dft_parity.json.

Enthalpies of formation, Ni system (19)
Phase	Value	T (K)	Class	Source	Location
A1-Ni	0 kJ/mol (basis unstated)	0	DFT	[1] Berche 2016	Table 2, p. 4, row 1 report
D0_22	20 kJ/mol (basis unstated)	0	unspecified	[2] Mathon 2009	Table 2, p. 10, row 15 report
D0_22	27.044 kJ/mol (basis unstated)	0	unspecified	[2] Mathon 2009	Table 2, p. 10, row 15 report
D0_22	33.187 kJ/mol (basis unstated)	0	unspecified	[2] Mathon 2009	Table 2, p. 10, row 15 report
D0_22	35.782 kJ/mol (basis unstated)	0	unspecified	[2] Mathon 2009	Table 2, p. 10, row 15 report
D0_22	41.925 kJ/mol (basis unstated)	0	unspecified	[2] Mathon 2009	Table 2, p. 10, row 15 report
D0_a	0.488 kJ/mol (basis unstated)	0	unspecified	[2] Mathon 2009	Table 2, p. 10, row 6 report
D0_a	9.226 kJ/mol (basis unstated)	0	unspecified	[2] Mathon 2009	Table 2, p. 10, row 6 report
D0_a	20 kJ/mol (basis unstated)	0	unspecified	[2] Mathon 2009	Table 2, p. 10, row 6 report
Ni	0 kJ/mol (basis unstated)	0	DFT	[3] Zhou 2005 cites Wang 2005 doi	Table 2, p. 4, row 24 report
Ni	0 kJ/mol (basis unstated)		DFT	[3] Zhou 2005 cites Wang 2005 doi	Table 2, p. 4, row 24 report
Ni	0 kJ/mol-atom		DFT	[4] Zhou 2009	Table 6, p. 7, row 1 report
Ni	9.33 kJ/mol (basis unstated)		DFT	[3] Zhou 2005	Table 2, p. 4, row 25 report
Ni	9.33 kJ/mol (basis unstated)	0	DFT	[3] Zhou 2005	Table 2, p. 4, row 25 report
Ni	9.33 kJ/mol-atom		DFT	[4] Zhou 2009	Table 6, p. 7, row 2 report
Ni A1	9.2 kJ/mol-atom	0	DFT	[5] Cacciamani 2010	Table 3, p. 7, row 13 report
Ni A2	0 kJ/mol-atom	0	DFT	[5] Cacciamani 2010	Table 3, p. 7, row 14 report
Ni(fcc-A1)	0 kJ/mol-atom	298.15	model	[6] Ross 2018	Table 1, p. 4, row 1 report
sigma	9.843 kJ/mol-atom	0	DFT	[7] Tonyali 2024	Table 4, p. 5, row 14 report

Other properties

Phase transition (12)

Phase transition, Ni system
Property	Value	T (K)	Phases / composition	Class	Source	Location
Phase transition	625.25 K	625.25	magnetic: TC, K	experimental	[8] Hao 2021 cites Maszkiewicz 1978 doi	Table 4, p. 42, row 6 report
Phase transition	626 K	626	magnetic: TC, K	experimental	[8] Hao 2021 cites Foster 1934 doi	Table 4, p. 42, row 7 report
Phase transition	627.2 K	627.2	magnetic: TC, K	experimental	[8] Hao 2021 cites Kouvel 1964 doi	Table 4, p. 42, row 3 report
Phase transition	628.5 K	628.5	magnetic: TC, K	experimental	[8] Hao 2021 cites Kollie 1977 doi	Table 4, p. 42, row 8 report
Phase transition	628.5 K	628.5	magnetic: TC, K	experimental	[8] Hao 2021 cites Schmidt 1962	Table 4, p. 42, row 5 report
Phase transition	631 K	631	magnetic: TC, K	experimental	[8] Hao 2021 cites Tange 1981 doi	Table 4, p. 42, row 4 report
Phase transition	632 K	632	magnetic: TC, K	experimental	[8] Hao 2021 cites Shiga 1969	Table 4, p. 42, row 9 report
Phase transition	633 K	633	magnetic: TC, K	experimental	[8] Hao 2021 cites Crangle 1963 doi	Table 4, p. 42, row 2 report
Phase transition	633 K	633	magnetic: TC, K	experimental	[8] Hao 2021 cites Meschter 1981 doi	Table 4, p. 42, row 1 report
Phase transition	686 K	686	magnetic: TC, K	model	[8] Hao 2021 cites Yu 2008 doi	Table 4, p. 42, row 10 report
Phase transition	1728.15 K	1728.15	L -> (fcc_A1) L: Ni 1; (fcc_A1): Ni 1	experimental	[9] Kardellass 2015	Table 6, p. 7, row 29 report
Phase transition	1728.15 K	1728.15	L -> (fcc_A1) L: Ni 1; (fcc_A1): Ni 1	model	[9] Kardellass 2015	Table 6, p. 7, row 30 report

Formation (1)

Formation, Ni system
Property	Value	T (K)	Phases / composition	Class	Source	Location	Quote
end member formation energy printed: ΔEf	7.08 kJ/mol-atom	0	(Ni)3(Ni)1 alloy: Ni 1	DFT	[10] Santhy 2015	Table 5, p. 4, row 10 report

Activity / EMF / Gibbs energy (8)

Activity / EMF / Gibbs energy, Ni system
Property	Value	Phases / composition	Class	Source	Location
gibbs energy contribution printed: magΔG_i^φ/SER(0 K)	-766.64 J/mol	BCC_A2 alloy: Ni 1	model	[11] Santos 2024 cites Dinsdale 1991 doi	Table 2, p. 8, row 47 report
gibbs energy contribution printed: magΔG_i^φ/SER(0 K)	-766.64 J/mol	BCC_A2 alloy: Ni 1	model	[11] Santos 2024 cites Dinsdale 1991 doi	Table 2, p. 8, row 47 report
gibbs energy contribution printed: magΔG_i^φ/SER(0 K)	0 J/mol	FCC_A1 alloy: Ni 1	model	[11] Santos 2024 cites Dinsdale 1991 doi	Table 2, p. 8, row 41 report
gibbs energy contribution printed: magΔG_i^φ/SER(0 K)	0 J/mol	FCC_A1 alloy: Ni 1	model	[11] Santos 2024 cites Dinsdale 1991 doi	Table 2, p. 8, row 41 report
gibbs energy contribution printed: magΔG_i^φ/SER(0 K)	0 J/mol	HCP_A3 alloy: Ni 1	model	[11] Santos 2024 cites Dinsdale 1991 doi	Table 2, p. 8, row 53 report
gibbs energy contribution printed: magΔG_i^φ/SER(0 K)	0 J/mol	HCP_A3 alloy: Ni 1	model	[11] Santos 2024 cites Dinsdale 1991 doi	Table 2, p. 8, row 53 report
gibbs energy contribution printed: magΔG_i^φ/SER(0 K)	-80.44 J/mol	σ alloy: Ni 1	model	[11] Santos 2024 cites Dinsdale 1991 doi	Table 2, p. 8, row 58 report
gibbs energy contribution printed: magΔG_i^φ/SER(0 K)	-80.44 J/mol	σ alloy: Ni 1	model	[11] Santos 2024 cites Dinsdale 1991 doi	Table 2, p. 8, row 58 report

Crystal structure (20)

Crystal structure, Ni system
Property	Value	T (K)	Phases / composition	Class	Source	Location
Lattice a printed: a	3.516 Å	0	A1-Ni alloy: Ni 1	DFT	[1] Berche 2016	Table 2, p. 4, row 1 report
Lattice a printed: a (M)	2.799 Å	0	Bcc alloy: Ni 1	DFT	[12] Shang 2007	Table 1, p. 2, row 5 report
Lattice a printed: a	2.792 Å	0	Bcc alloy: Ni 1	DFT	[12] Shang 2007	Table 1, p. 2, row 5 report
Lattice a printed: a (M)	3.518 Å	0	Fcc alloy: Ni 1	DFT	[12] Shang 2007	Table 1, p. 2, row 10 report
Lattice a printed: a	3.513 Å	0	Fcc alloy: Ni 1	DFT	[12] Shang 2007	Table 1, p. 2, row 10 report
Lattice a	2.8041 Å		bcc alloy: Ni 1	DFT	[13] Xiong 2011	Table 1, p. 5, row 16 report
Lattice a	3.523 Å		fcc alloy: Ni 1	model	[14] Kim 2011	Table 1, p. 2, row 9 report
Lattice a	3.517 Å		fcc alloy: Ni 1	model	[14] Kim 2011	Table 1, p. 2, row 8 report
Lattice a	3.498 Å		fcc alloy: Ni 1	model	[14] Kim 2011	Table 1, p. 2, row 7 report
Lattice a printed: a	3.531 Å	0	fcc-Ni alloy: Ni 1	DFT	[15] Hu 2017	Table 3, p. 26, row 3 report
Lattice a printed: a	3.54 Å	0	fcc-Ni	DFT	[15] Hu 2017	Table 3, p. 26, row 4 report
Lattice a	3.523 Å	298.15	Ni alloy: Ni 1	unspecified	[16] An 2012	Table 2, p. 5, row 4 report
Lattice a	3.523 Å	298.15	Ni alloy: Ni 1	unspecified	[17] An 2013	Table 3, p. 5, row 4 report
Lattice a	3.524 Å	298.15	fcc(Ni) alloy: Ni 1	model	[18] Liu 2016 cites Massalski 1990	Table II, p. 2, row 6 report
Lattice a printed: Lattice parameter a	3.525 Å	298.15	fcc-Ni alloy: Ni 1	experimental	[15] Hu 2017 cites Palenzona 1973 doi	Table 3, p. 26, row 2 report
Lattice a printed: a	3.524 Å	298.15	fcc-Ni alloy: Ni 1	experimental	[15] Hu 2017 cites Buschow 1972 doi	Table 3, p. 26, row 1 report
Lattice a	3.5232 Å	298.15	γ-(Fe, Ni) alloy: Ni 1	model	[19] Keyzer 2009	Table 1, p. 3, row 1 report
Molar volume printed: V0	10.88 Å3/atom	0	fcc(Ni) alloy: Ni 1	DFT	[20] Zhou 2020	Table V, p. 12, row 3 report
lattice unspecified axis printed: a0	2.8 Å	0	Ni A1 alloy: Ni 1	DFT	[5] Cacciamani 2010	Table 3, p. 7, row 13 report
lattice unspecified axis printed: a0	3.518 Å	0	Ni A2 alloy: Ni 1	DFT	[5] Cacciamani 2010	Table 3, p. 7, row 14 report

Sources

Reporting papers the values were read from (a value cited from another work names that work in its row).

A. Berche, J.C. Tédenac, P. Jund, Phase diagram and enthalpy of formation of Hf-Ni-Sn, Computational Materials Science 125, 271-277 (2016). doi:10.1016/j.commatsci.2016.08.042
Muriel Mathon, Damien Connétable, Bo Sundman, Jacques Lacaze, Calphad-type assessment of the Fe–Nb–Ni ternary system, Calphad 33, 136-161 (2009). doi:10.1016/j.calphad.2008.10.005
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
G. Cacciamani, A. Dinsdale, M. Palumbo, A. Pasturel, The Fe–Ni system: Thermodynamic modelling assisted by atomistic calculations, Intermetallics 18, 1148-1162 (2010). doi:10.1016/j.intermet.2010.02.026
A.J. Ross, T. Gheno, P.K. Ray, M.J. Kramer, X.L. Liu, G. Lindwall et al., A first-principles based description of the Hf-Ni system supported by high-temperature synchrotron experiments, Thermochimica Acta 668, 142-151 (2018). doi:10.1016/j.tca.2018.08.011
Beril Tonyali, Hui Sun, Brandon Bocklund, John Paul Borgonia, Richard A. Otis, Shun-Li Shang et al., Additively manufactured Ni-20Cr to V functionally graded material: Computational predictions and experimental verification of phase formations, Journal of Alloys and Compounds 985, 174011 (2024). doi:10.1016/j.jallcom.2024.174011
Liangyan Hao, Andrei Ruban, Wei Xiong, CALPHAD modeling based on Gibbs energy functions from zero kevin and improved magnetic model: A case study on the Cr–Ni system, Calphad 73, 102268 (2021). doi:10.1016/j.calphad.2021.102268
S. Kardellass, C. Servant, N. Selhaoui, Thermodynamic description of the holmium–nickel system, J Therm Anal Calorim 119, 1225-1234 (2015). doi:10.1007/s10973-014-4189-1
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
Júlio César Pereira dos Santos, Sean Griesemer, Nathalie Dupin, Ursula R. Kattner, Chuan Liu, Daniela Ivanova et al., Applying the Effective Bond Energy Formalism (EBEF) to Describe the Sigma (σ) Phase in the Co-Cr-Ni-Re System, J. Phase Equilib. Diffus. 45, 330-357 (2024). doi:10.1007/s11669-023-01079-3
Shunli Shang, Zhi-Jie Liu, Zi-Kui Liu, Thermodynamic modeling of the Ba–Ni–Ti system, Journal of Alloys and Compounds 430, 188-193 (2007). doi:10.1016/j.jallcom.2006.03.096
W. Xiong, H. Zhang, L. Vitos, M. Selleby, Magnetic phase diagram of the Fe–Ni system, Acta Materialia 59, 521-530 (2011). doi:10.1016/j.actamat.2010.09.055
DongEung Kim, James E. Saal, Liangcai Zhou, ShunLi Shang, Yong Du, Zi-Kui Liu, Thermodynamic modeling of fcc order/disorder transformations in the Co–Pt system, Calphad 35, 323-330 (2011). doi:10.1016/j.calphad.2011.04.005
Yong-Jie Hu, Yi Wang, Samad A. Firdosy, Kurt E. Star, Jean-Pierre Fleurial, Vilupanur A. Ravi et al., First-principles calculations and thermodynamic modeling of the Yb-Ni binary system, Calphad 59, 207-217 (2017). doi:10.1016/j.calphad.2017.09.004
Xuehui An, Qian Li, Jieyu Zhang, Shuanglin Chen, Ying Yang, Phase equilibria of the La–Ni–Cu ternary system at 673 K: Thermodynamic modeling and experimental validation, Calphad 36, 8-15 (2012). doi:10.1016/j.calphad.2011.10.004
X.H. An, Q.F. Gu, J.Y. Zhang, S.L. Chen, X.B. Yu, Q. Li, Experimental investigation and thermodynamic reassessment of La–Ni and LaNi5–H systems, Calphad 40, 48-55 (2013). doi:10.1016/j.calphad.2012.12.002
Yuling Liu, Shuhong Liu, Cong Zhang, Xingxu Lu, Chong Chen, Yong Du et al., Thermodynamic Assessment of the Bi–Ni and Bi–Ni–X (X = Ag, Cu) Systems, Journal of Elec Materi 45, 1041-1056 (2016). doi:10.1007/s11664-015-4272-9
Jozefien De Keyzer, Gabriele Cacciamani, Nathalie Dupin, Patrick Wollants, Thermodynamic modeling and optimization of the Fe–Ni–Ti system, Calphad 33, 109-123 (2009). doi:10.1016/j.calphad.2008.10.003
Chenyang Zhou, Cuiping Guo, Jingbo Li, Changrong Li, Zhenmin Du, Key Experiments and Thermodynamic Description of the Co-Nb-Ni System, Metall Mater Trans A 51, 5892-5911 (2020). doi:10.1007/s11661-020-05963-2

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 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); 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; 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). 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_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}
}