Zn3Zr: enthalpy of formation

10 accepted literature formation-enthalpy value(s) (experimental 1, model 5, DFT 4); experimental median -46.5 kJ/mol-atom (n = 1); Materials Project -27.958 kJ/mol-atom (mp-aaabxfkz); OQMD -26.626 kJ/mol-atom (oqmd-324277).

Systems: Zn–Zr

Literature values

Enthalpy of formation of Zn3Zr reported in the literature (10)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-46.5 kJ/mol-atom ± 0.8	Zn3Zr, l	298.15	experimental		Zn–Zr	[1] Arroyave 2006 cites Chiotti 1960	Table 5, p. 8, row 13 report
-26.18 kJ/mol-atom	Zn3Zr, l	298.15	model		Zn–Zr	[1] Arroyave 2006	Table 5, p. 8, row 18 report
-26.07 kJ/mol-atom	Zn3Zr, l	298.15	model		Zn–Zr	[1] Arroyave 2006	Table 5, p. 8, row 17 report
-22.75 kJ/mol-atom	Zn3Zr, h	298.15	model		Zn–Zr	[1] Arroyave 2006	Table 5, p. 8, row 22 report
-22.57 kJ/mol-atom	Zn3Zr, h	298.15	model		Zn–Zr	[1] Arroyave 2006	Table 5, p. 8, row 23 report
-22.41 kJ/mol-atom	Zn3Zr, h	298.15	model		Zn–Zr	[1] Arroyave 2006	Table 5, p. 8, row 21 report
-26.45 kJ/mol-atom	Zn3Zr, l	298.15	DFT	LDA	Zn–Zr	[1] Arroyave 2006 cites Arroyave 2005	Table 5, p. 8, row 14 report
-25.68 kJ/mol-atom	Zn3Zr, l	298.15	DFT	GGA	Zn–Zr	[1] Arroyave 2006 cites Arroyave 2005	Table 5, p. 8, row 15 report
-23.65 kJ/mol-atom	Zn3Zr, h	298.15	DFT	LDA	Zn–Zr	[1] Arroyave 2006 cites Arroyave 2005	Table 5, p. 8, row 19 report
-21.83 kJ/mol-atom	Zn3Zr, h	298.15	DFT	GGA	Zn–Zr	[1] Arroyave 2006 cites Arroyave 2005	Table 5, p. 8, row 20 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 Zn3Zr
Value	Unit	Printed	Reading	Method (class, basis)	Effective
-46.5	kJ/mol-atom	0.8	0.05	3.5 (unknown, calibrated)	3.5
-26.18	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-26.07	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-22.75	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-22.57	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-22.41	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-26.45	kJ/mol-atom		0.005	8.395 (dft, calibrated)	8.395
-25.68	kJ/mol-atom		0.005	8.395 (dft, calibrated)	8.395
-23.65	kJ/mol-atom		0.005	8.395 (dft, calibrated)	8.395
-21.83	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 Zn3Zr
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaabxfkz	-27.958	-0.289761	P6_3/mmc	0	0	yes
OQMD	oqmd-324277	-26.626	-0.275955	P63/mmc	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

R. Arroyave, Z.K. Liu, Thermodynamic modelling of the Zn–Zr system, Calphad 30, 1-13 (2006). doi:10.1016/j.calphad.2005.12.006

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}
}