Cu51Hf14: enthalpy of formation

11 accepted literature formation-enthalpy value(s) (experimental 3, model 4, DFT 3, unspecified 1); experimental median -13.65 kJ/mol-atom (n = 1); Materials Project -15.029 kJ/mol-atom (mp-aaacrrua).

Systems: Cu–Hf

Literature values

Enthalpy of formation of Cu51Hf14 reported in the literature (11)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-22.9 kJ/mol (basis unstated) ± 2300	Cu51Hf14	298.15	experimental		Cu–Hf	[1] Turchanin 2008 cites ref. 25	Table 2, p. 6, row 4 report
-13.65 kJ/mol-atom	Cu51Hf14	298.15	experimental		Cu–Hf	[2] Zhong 2013 cites Kleppa 1982 doi	Table 2, p. 7, row 21 report
-13.65 kJ/mol (basis unstated) ± 240	Cu51Hf14	298.15	experimental		Cu–Hf	[1] Turchanin 2008 cites ref. 20	Table 2, p. 6, row 3 report
-45.54 kJ/mol-atom	Cu51Hf14		model		Cu–Hf	[2] Zhong 2013 cites Subramanian 1988	Table 2, p. 7, row 22 report
-12.871 kJ/mol-atom	Cu51Hf14	298.15	model		Cu–Hf	[1] Turchanin 2008	Table 2, p. 6, row 6 report
-12.87 kJ/mol-atom	Cu51Hf14		model		Cu–Hf	[2] Zhong 2013 cites Liang 2006 doi	Table 2, p. 7, row 23 report
-12.46 kJ/mol-atom	Cu51Hf14		model		Cu–Hf	[2] Zhong 2013 cites Turchanin 2008 doi	Table 2, p. 7, row 24 report
-16.02 kJ/mol-atom	Cu51Hf14	0	DFT	USPP-GGA	Cu–Hf	[2] Zhong 2013	Table 2, p. 7, row 26 report
-14.83 kJ/mol-atom	Cu51Hf14	0	DFT	PBE	Cu–Hf	[2] Zhong 2013	Table 2, p. 7, row 27 report
-7.91 kJ/mol-atom	Cu51Hf14		DFT	USPP-GGA F-P	Cu–Hf	[2] Zhong 2013 cites Ghosh 2007 doi	Table 2, p. 7, row 25 report
-45.54 kJ/mol-atom	Cu51Hf14	298.15	unspecified		Cu–Hf	[1] Turchanin 2008 cites ref. 13	Table 2, p. 6, row 5 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 Cu51Hf14
Value	Unit	Printed	Reading	Method (class, basis)	Effective
-22.9	kJ/mol (basis unstated)	2300	5.000e-4	17.5 (unknown, calibrated)	2300
-13.65	kJ/mol-atom		0.005	3.5 (unknown, calibrated)	3.5
-13.65	kJ/mol (basis unstated)	240	5.000e-4	17.5 (unknown, calibrated)	240
-45.54	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-12.871	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-12.87	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-12.46	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-16.02	kJ/mol-atom		0.005	8.395 (dft, calibrated)	8.395
-14.83	kJ/mol-atom		0.005	8.395 (dft, calibrated)	8.395
-7.91	kJ/mol-atom		0.005	8.395 (dft, calibrated)	8.395
-45.54	kJ/mol-atom		5.000e-4	3.5 (unknown, calibrated)	3.5

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 Cu51Hf14
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaacrrua	-15.029	-0.155762	P-6	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

M. A. Turchanin, P. G. Agraval, Thermodynamic assessment of the copper-hafnium system, Powder Metall Met Ceram 47, 223-233 (2008). doi:10.1007/s11106-008-9008-4
Yu Zhong, Arkapol Saengdeejing, Laszlo Kecskes, Bradley Klotz, Zi-Kui Liu, Experimental and computational studies of the Cu–Hf binary system, Acta Materialia 61, 660-669 (2013). doi:10.1016/j.actamat.2012.10.014

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}
}