FeZr2: enthalpy of formation

12 accepted literature formation-enthalpy value(s) (model 7, DFT 5); Materials Project -13.424 kJ/mol-atom (mp-aaaaabsp); OQMD -13.55 kJ/mol-atom (oqmd-30271).

Systems: Fe–Zr

Literature values

Enthalpy of formation of FeZr2 reported in the literature (12)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-27 kJ/mol-atom	FeZr2		model	Calculation	Fe–Zr	[1] Servant 1995 cites F 1988	Table 2, p. 3, row 17 report
-27 kJ/mol-atom	FeZr2		model	Calculation	Fe–Zr	[2] Jiang 2001 cites Niessen 1983 doi	Table 2, p. 5, row 35 report
-20.44 kJ/mol-atom	FeZr2	298.15	model	Calculation	Fe–Zr	[2] Jiang 2001	Table 2, p. 5, row 27 report
-20 kJ/mol-atom	FeZr2		model	Calculation	Fe–Zr	[1] Servant 1995 cites Colinet 1982 doi	Table 2, p. 3, row 16 report
-20 kJ/mol-atom	FeZr2		model	Calculation	Fe–Zr	[2] Jiang 2001 cites Colinet 1985 doi	Table 2, p. 5, row 36 report
-17.6167 kJ/mol-atom	FeZr2	298.15	model	Optimization	Fe–Zr	[1] Servant 1995	Table 2, p. 3, row 18 report
-17.6 kJ/mol-atom	FeZr2	298.15	model	Calculation	Fe–Zr	[2] Jiang 2001 cites Servant 1995 doi	Table 2, p. 5, row 26 report
-16.88 kJ/mol (basis unstated)	FeZr2	0	DFT	VASP	Fe–Zr	[3] Lu 2017	Table 2, p. 3, row 41 report
-13.51 kJ/mol (basis unstated)	FeZr2	0	DFT		Fe–Zr	[3] Lu 2017 cites Kawsar 2016	Table 2, p. 3, row 42 report
8.86 kJ/mol (basis unstated)	FeZr2	0	DFT	VASP	Fe–Zr	[3] Lu 2017	Table 2, p. 3, row 43 report
26.3 kJ/mol (basis unstated)	FeZr2	0	DFT	VASP	Fe–Zr	[3] Lu 2017	Table 2, p. 3, row 39 report
28.13 kJ/mol (basis unstated)	FeZr2	0	DFT	VASP	Fe–Zr	[3] Lu 2017	Table 2, p. 3, row 40 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 FeZr2
Value	Unit	Reading	Method (class, basis)	Effective
-27	kJ/mol-atom	1.667e-5	3.9 (model_calculated, calibrated)	3.9
-27	kJ/mol-atom	0.05	3.9 (model_calculated, calibrated)	3.9
-20.44	kJ/mol-atom	0.005	3.9 (model_calculated, calibrated)	3.9
-20	kJ/mol-atom	1.667e-5	3.9 (model_calculated, calibrated)	3.9
-20	kJ/mol-atom	0.05	3.9 (model_calculated, calibrated)	3.9
-17.6167	kJ/mol-atom	1.667e-4	3.9 (model_calculated, calibrated)	3.9
-17.6	kJ/mol-atom	0.05	3.9 (model_calculated, calibrated)	3.9
-16.88	kJ/mol (basis unstated)	0.005	11.79 (dft, calibrated)	11.79
-13.51	kJ/mol (basis unstated)	0.005	11.79 (dft, calibrated)	11.79
8.86	kJ/mol (basis unstated)	0.005	11.79 (dft, calibrated)	11.79
26.3	kJ/mol (basis unstated)	0.05	11.79 (dft, calibrated)	11.79
28.13	kJ/mol (basis unstated)	0.005	11.79 (dft, calibrated)	11.79

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 FeZr2
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaaaabsp	-13.424	-0.139135	I4/mcm	0.4415	0.0046	no
OQMD	oqmd-30271	-13.55	-0.140432	I4/mcm	1.2293	0.0127	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

C. Servant, C. Gueneau, I. Ansara, Experimental and thermodynamic assessment of the FeZr system, Journal of Alloys and Compounds 220, 19-26 (1995). doi:10.1016/0925-8388(94)06036-3
M. Jiang, K. Oikawa, T. Ikeshoji, L. Wulff, K. Ishida, Thermodynamic calculations of Fe-Zr and Fe-Zr-C systems, JPE 22, 406-417 (2001). doi:10.1361/105497101770332965
Hai-Jin Lu, Nan Zou, Xu-Shan Zhao, Jian-Yun Shen, Xiao-Gang Lu, Yan-Lin He, Thermodynamic investigation of the Zr-Fe-Nb system and its applications, Intermetallics 88, 91-100 (2017). doi:10.1016/j.intermet.2017.05.008

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}
}