Ni3Yb: enthalpy of formation

8 accepted literature formation-enthalpy value(s) (experimental 6, model 2); experimental median -28 kJ/mol-atom (n = 4); OQMD -31.135 kJ/mol-atom (oqmd-30878).

Systems: Ni–Yb

Literature values

Enthalpy of formation of Ni3Yb reported in the literature (8)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location	Quote
-30 kJ/mol-atom	YbNi3	298.15	experimental	DSC	Ni–Yb	[1] Hu 2017 cites Brutti 2002 doi	p. 17 report	Two preliminary DSC measurements on YbNi3 and YbNi2 have also been mentioned in the work by Brutti et al. [13], where the enthalpies of formation at 298K were reported to be around -30 to -32 kJ/mol-atom for YbNi3 and -30 kJ/mol-atom for YbNi2 tentatively, which slightly differ from their KE results.
-30 kJ/mol-atom	YbNi3	298.15	experimental	XRD, DSC	Ni–Yb	[1] Hu 2017 cites Palenzona 1973 doi	Table 3, p. 26, row 19 report
-30 unknown	YbNi3	298.15	experimental	XRD, DSC	Ni–Yb	[1] Hu 2017 cites Palenzona 1973 doi	Table 3, p. 26, row 19 report
-26 unknown ± 4.8	YbNi3	298.15	experimental	XRD, KE method	Ni–Yb	[1] Hu 2017 cites Buschow 1972 doi	Table 3, p. 26, row 18 report
-26 kJ/mol-atom ± 4.8	Ni3Yb	298.15	experimental	Vapor pressure	Ni–Yb	[2] Kardellass 2016 cites Brutti 2002 doi	Table 2, p. 5, row 12 report
-24.8 kJ/mol-atom	Ni3Yb	298.15	experimental	Calorimetry	Ni–Yb	[2] Kardellass 2016 cites Berezutskii 2014 doi	Table 2, p. 5, row 14 report
-28.8 kJ/mol-atom	Ni3Yb	298.15	model	Prediction	Ni–Yb	[2] Kardellass 2016 cites De 1988	Table 2, p. 5, row 11 report
-23.42 kJ/mol-atom	Ni3Yb	298.15	model	Optimization	Ni–Yb	[2] Kardellass 2016	Table 2, p. 5, row 13 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 Ni3Yb
Value	Unit	Printed	Reading	Method (class, basis)	Effective
-30	kJ/mol-atom		0.05	2 (dsc_dta, prior)	2
-30	kJ/mol-atom		0.5	2 (dsc_dta, prior)	2
-30	unknown		0.5	unit 'unknown' not convertible to kJ/mol-atom	unit 'unknown' not convertible to kJ/mol-atom
-26	unknown	4.8	0.5	unit 'unknown' not convertible to kJ/mol-atom	4.8
-26	kJ/mol-atom	4.8	0.05	4.2 (kems_vapour, calibrated)	4.8
-24.8	kJ/mol-atom		0.05	3.2 (solution_reaction_calorimetry, calibrated)	3.2
-28.8	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-23.42	kJ/mol-atom		0.005	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 Ni3Yb
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
OQMD	oqmd-30878	-31.135	-0.322695	R-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

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
Saïd Kardellass, Colette Servant, Najim Selhaoui, Thermodynamic description of the Ni–Yb and Ni–Eu binary systems, J Therm Anal Calorim 125, 255-269 (2016). doi:10.1007/s10973-016-5380-3

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}
}