CuZr: enthalpy of formation

17 accepted literature formation-enthalpy value(s) (experimental 8, model 4, DFT 5); experimental median -19.59 kJ/mol-atom (n = 8); Materials Project -12.296 kJ/mol-atom (mp-aaacjlri); OQMD -12.626 kJ/mol-atom (oqmd-756640).

Systems: Cu–Zr

Literature values

Enthalpy of formation of CuZr reported in the literature (17)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-24.4 kJ/mol-atom	CuZr-B2	298.15	experimental		Cu–Zr	[1] Zhou 2010 cites Ansara 1982	Table 2, p. 3, row 16 report
-24.4 kJ/mol-atom ± 0.96	CuZr	298.15	experimental		Cu–Zr	[2] Turchanin 2008 cites Ansara 1982 doi	Table 3, p. 10, row 16 report
-24.4 kJ/mol-atom	CuZr	298.15	experimental		Cu–Zr	[3] Zeng 1994 cites Ansara 1982 doi	Table 1, p. 1, row 18 report
-24 kJ/mol-atom ± 2	CuZr	298.15	experimental		Cu–Zr	[2] Turchanin 2008 cites Sidorov 1989	Table 3, p. 10, row 17 report
-15.179 kJ/mol-atom ± 0.309	CuZr	1123	experimental		Cu–Zr	[2] Turchanin 2008 cites Zaitsev 2003 doi	Table 3, p. 10, row 19 report
-9.05 kJ/mol-atom ± 1.18	CuZr	298.15	experimental		Cu–Zr	[2] Turchanin 2008 cites Kleppa 1982 doi	Table 3, p. 10, row 18 report
-9.05 kJ/mol-atom	CuZr-B2	298.15	experimental		Cu–Zr	[1] Zhou 2010 cites Kleppa 1982	Table 2, p. 3, row 17 report
-9.05 kJ/mol-atom	CuZr	298.15	experimental		Cu–Zr	[3] Zeng 1994 cites Kleppa 1982 doi	Table 1, p. 1, row 17 report
-24.012 kJ/mol-atom	CuZr		model		Cu–Zr	[3] Zeng 1994 cites Saunders 1985 doi	Table 1, p. 1, row 14 report
-17.014 kJ/mol-atom	CuZr	1123	model		Cu–Zr	[2] Turchanin 2008	Table 3, p. 10, row 20 report
-10.0521 kJ/mol-atom	CuZr		model		Cu–Zr	[3] Zeng 1994	Table 1, p. 1, row 16 report
-7.33717 kJ/mol-atom	CuZr		model		Cu–Zr	[3] Zeng 1994 cites Luoma 1991	Table 1, p. 1, row 15 report
-12.71 kJ/mol-atom	CuZr-B2	0	DFT	USPP-GGA	Cu–Zr	[1] Zhou 2010 cites Ghosh 2007	Table 2, p. 3, row 15 report
-12.13 kJ/mol-atom	CuZr-B33	0	DFT	PAW-GGA	Cu–Zr	[1] Zhou 2010 cites Zhou 2008	Table 2, p. 3, row 18 report
-11.97 kJ/mol-atom	CuZr-B19'	0	DFT	PAW-GGA	Cu–Zr	[1] Zhou 2010 cites Zhou 2008	Table 2, p. 3, row 19 report
-10.58 kJ/mol-atom	CuZr-B2	0	DFT	PAW-GGA	Cu–Zr	[1] Zhou 2010	Table 2, p. 3, row 13 report
-10.53 kJ/mol-atom	CuZr-B2	0	DFT	PAW-GGA	Cu–Zr	[1] Zhou 2010 cites Ghosh 2007	Table 2, p. 3, row 14 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 CuZr
Value	Unit	Printed	Reading	Method (class, basis)	Scatter	Conversion	Effective
-24.4	kJ/mol-atom		0.05	3.5 (unknown, calibrated)			3.5
-24.4	kJ/mol-atom	0.96	5.000e-4	3.5 (unknown, calibrated)	8.749		8.749
-24.4	kJ/mol-atom		5.000e-4	3.5 (unknown, calibrated)			3.5
-24	kJ/mol-atom	2	5.000e-4	3.5 (unknown, calibrated)	8.749		8.749
-15.179	kJ/mol-atom	0.309	4.392e-4	3.5 (unknown, calibrated)	8.749	0.2103	8.749
-9.05	kJ/mol-atom	1.18	5.000e-4	3.5 (unknown, calibrated)	8.749		8.749
-9.05	kJ/mol-atom		0.005	3.5 (unknown, calibrated)			3.5
-9.05	kJ/mol-atom		5.000e-4	3.5 (unknown, calibrated)			3.5
-24.012	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)			3.9
-17.014	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)			3.9
-10.0521	kJ/mol-atom		5.000e-6	3.9 (model_calculated, calibrated)			3.9
-7.33717	kJ/mol-atom		5.000e-6	3.9 (model_calculated, calibrated)			3.9
-12.71	kJ/mol-atom		0.005	8.395 (dft, calibrated)			8.395
-12.13	kJ/mol-atom		0.005	8.395 (dft, calibrated)			8.395
-11.97	kJ/mol-atom		0.005	8.395 (dft, calibrated)			8.395
-10.58	kJ/mol-atom		0.005	8.395 (dft, calibrated)			8.395
-10.53	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 CuZr
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaaaadha	-10.392	-0.107705	Pm-3m	4.075	0.0422	no
Materials Project	mp-aaacjlri	-12.296	-0.127435	Cm	2.1714	0.0225	no
OQMD	oqmd-116222	-10.297	-0.106722	Pm-3m	4.3766	0.0454	no
OQMD	oqmd-756640	-12.626	-0.130864	Pbcm	2.0472	0.0212	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.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
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

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}
}