NiSc2: enthalpy of formation

9 accepted literature formation-enthalpy value(s) (experimental 2, model 7); experimental median -20 kJ/mol-atom (n = 2); Materials Project -34.396 kJ/mol-atom (mp-aaabxjhl); OQMD -36.147 kJ/mol-atom (oqmd-1369418).

Systems: Ni–Sc

Literature values

Enthalpy of formation of NiSc2 reported in the literature (9)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-20 kJ/mol-atom	NiSc2	298.15	experimental	Thermal analysis	Ni–Sc	[1] Kardellass 2013 cites Semenova 1997 doi	Table 2, p. 3, row 20 report
-20 kJ/mol-atom	Sc2Ni	298.15	experimental	TA	Ni–Sc	[2] Zhu 2015 cites Semenova 1997 doi	Table 2, p. 3, row 19 report
-41 kJ/mol-atom	Sc2Ni	298.15	model	Miedema model	Ni–Sc	[2] Zhu 2015 cites F 1988	Table 2, p. 3, row 20 report
-41 kJ/mol-atom	NiSc2	298.15	model	Prediction (Miedema model)	Ni–Sc	[1] Kardellass 2013 cites F 1988	Table 2, p. 3, row 17 report
-27.429 kJ/mol-atom	NiSc2	298.15	model	Optimization	Ni–Sc	[1] Kardellass 2013	Table 2, p. 3, row 18 report
-26.817 kJ/mol-atom	Sc2Ni	298.15	model	Redich–Kister model	Ni–Sc	[2] Zhu 2015 cites Kardellass 2013 doi	Table 2, p. 3, row 21 report
-26.5 kJ/mol-atom	NiSc2	298.15	model	Optimization	Ni–Sc	[1] Kardellass 2013	Table 2, p. 3, row 19 report
-25.888 kJ/mol-atom	Sc2Ni	298.15	model	Kaptay model	Ni–Sc	[2] Zhu 2015 cites Kardellass 2013 doi	Table 2, p. 3, row 22 report
-24.976 kJ/mol-atom	Sc2Ni	298.15	model	Associate model	Ni–Sc	[2] Zhu 2015	Table 2, p. 3, row 23 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 NiSc2
Value	Unit	Reading	Method (class, basis)	Effective
-20	kJ/mol-atom	0.5	2 (dsc_dta, prior)	2
-20	kJ/mol-atom	0.5	4.1 (experimental_unspecified, cleaned_below_threshold)	4.1
-41	kJ/mol-atom	0.5	3.9 (model_calculated, calibrated)	3.9
-41	kJ/mol-atom	0.5	3.9 (model_calculated, calibrated)	3.9
-27.429	kJ/mol-atom	5.000e-4	3.9 (model_calculated, calibrated)	3.9
-26.817	kJ/mol-atom	5.000e-4	3.9 (model_calculated, calibrated)	3.9
-26.5	kJ/mol-atom	0.05	3.9 (model_calculated, calibrated)	3.9
-25.888	kJ/mol-atom	5.000e-4	3.9 (model_calculated, calibrated)	3.9
-24.976	kJ/mol-atom	5.000e-4	3.9 (model_calculated, calibrated)	3.9

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 NiSc2
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaabxjhl	-34.396	-0.356487	Fd-3m	0	0	no
OQMD	oqmd-1369418	-36.147	-0.374638	Pnma	0	0	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

S. Kardellass, C. Servant, N. Selhaoui, A. Iddaoudi, M. Ait Amar, L. Bouirden, Thermodynamic description of the Ni–Sc system, Calphad 42, 59-65 (2013). doi:10.1016/j.calphad.2013.07.003
Daiman Zhu, Changrong Li, Cuiping Guo, Zhenmin Du, Junqin Li, Thermodynamic assessment of the Ni–Sc binary system, Calphad 48, 106-112 (2015). doi:10.1016/j.calphad.2014.11.005

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}
}