Cu5Zr: enthalpy of formation

9 accepted literature formation-enthalpy value(s) (experimental 3, model 3, DFT 3); experimental median -9.624 kJ/mol-atom (n = 3); Materials Project -11.236 kJ/mol-atom (mp-aaaabthb); OQMD -11.305 kJ/mol-atom (oqmd-17177).

Systems: Cu–Zr

Literature values

Enthalpy of formation of Cu5Zr reported in the literature (9)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-23.8 kJ/mol-atom	Cu5Zr	298.15	experimental		Cu–Zr	[1] Turchanin 2008 cites Yamaguchi 2008 doi	Table 3, p. 10, row 3 report
-9.624 kJ/mol-atom ± 0.077	Cu5Zr	1123	experimental		Cu–Zr	[1] Turchanin 2008 cites Zaitsev 2003 doi	Table 3, p. 10, row 2 report
-8.7 kJ/mol-atom ± 1.9	Cu5Zr	298.15	experimental		Cu–Zr	[1] Turchanin 2008 cites Sommer 1989 doi	Table 3, p. 10, row 1 report
-10.299 kJ/mol-atom	Cu5Zr		model		Cu–Zr	[2] Zeng 1994	Table 1, p. 1, row 2 report
-10.286 kJ/mol-atom	Cu5Zr	1123	model		Cu–Zr	[1] Turchanin 2008	Table 3, p. 10, row 4 report
-2.20724 kJ/mol-atom	Cu5Zr		model		Cu–Zr	[2] Zeng 1994 cites Luoma 1991	Table 1, p. 1, row 1 report
-12.52 kJ/mol-atom	Cu5Zr-C15b	0	DFT	USPP-GGA	Cu–Zr	[3] Zhou 2010 cites Ghosh 2007	Table 2, p. 3, row 5 report
-11.37 kJ/mol-atom	Cu5Zr-C15b	0	DFT	PAW-GGA	Cu–Zr	[3] Zhou 2010	Table 2, p. 3, row 3 report
-11.25 kJ/mol-atom	Cu5Zr-C15b	0	DFT	PAW-GGA	Cu–Zr	[3] Zhou 2010 cites Ghosh 2007	Table 2, p. 3, 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 Cu5Zr
Value	Unit	Printed	Reading	Method (class, basis)	Composition	Conversion	Effective
-23.8	kJ/mol-atom		5.000e-4	3.5 (unknown, calibrated)			3.5
-9.624	kJ/mol-atom	0.077	4.632e-4	3.5 (unknown, calibrated)	0.784	0.07649	3.588
-8.7	kJ/mol-atom	1.9	5.000e-4	3.5 (unknown, calibrated)	1.658		3.873
-10.299	kJ/mol-atom		5.000e-5	3.9 (model_calculated, calibrated)			3.9
-10.286	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)			3.9
-2.20724	kJ/mol-atom		5.000e-6	3.9 (model_calculated, calibrated)			3.9
-12.52	kJ/mol-atom		0.005	8.395 (dft, calibrated)			8.395
-11.37	kJ/mol-atom		0.005	8.395 (dft, calibrated)			8.395
-11.25	kJ/mol-atom		0.005	8.395 (dft, calibrated)			8.395

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 Cu5Zr
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaaabthb	-11.236	-0.116453	F-43m	0.9438	0.0098	no
OQMD	oqmd-17177	-11.305	-0.117164	F-43m	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

M. A. Turchanin, P. G. Agraval, A. R. Abdulov, Thermodynamic assessment of the Cu-Ti-Zr system. II. Cu-Zr and Ti-Zr systems, Powder Metall Met Ceram 47, 428-446 (2008). doi:10.1007/s11106-008-9039-x
K. J. Zeng, M. Hämäläinen, H. L. Lukas, A new thermodynamic description of the Cu-Zr system, JPE 15, 577-586 (1994). doi:10.1007/bf02647618
S.H. Zhou, R.E. Napolitano, Phase stability for the Cu–Zr system: First-principles, experiments and solution-based modeling, Acta Materialia 58, 2186-2196 (2010). doi:10.1016/j.actamat.2009.12.004

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}
}