FeZr3: enthalpy of formation

13 accepted literature formation-enthalpy value(s) (model 8, DFT 5); Materials Project -10.562 kJ/mol-atom (mp-aaaabuef); OQMD -11.724 kJ/mol-atom (oqmd-18349).

Systems: Fe–Zr

Literature values

Enthalpy of formation of FeZr3 reported in the literature (13)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-20 kJ/mol-atom	FeZr3		model	Calculation	Fe–Zr	[1] Servant 1995 cites F 1988	Table 2, p. 3, row 20 report
-17 kJ/mol-atom	FeZr3		model	Calculation	Fe–Zr	[1] Servant 1995 cites Colinet 1982 doi	Table 2, p. 3, row 19 report
-16.5 kJ/mol-atom	FeZr3		model	Calculation	Fe–Zr	[2] Jiang 2001 cites Colinet 1985 doi	Table 2, p. 5, row 37 report
-16.121 kJ/mol-atom	FeZr3	298.15	model	Calculation	Fe–Zr	[2] Jiang 2001	Table 2, p. 5, row 31 report
-13.1575 kJ/mol-atom	FeZr3	298.15	model	Optimization	Fe–Zr	[1] Servant 1995	Table 2, p. 3, row 21 report
-13.157 kJ/mol-atom	FeZr3	298.15	model	Calculation	Fe–Zr	[2] Jiang 2001 cites Servant 1995 doi	Table 2, p. 5, row 30 report
13158 not printed	FeZr3	298.15	model	Calphad	Fe–Zr	[3] Yang 2013 cites Servant 1995 doi	Table 3, p. 4, row 8 report
13158 not printed	FeZr3	298.15	model		Fe–Zr	[3] Yang 2013 cites Servant 1995 doi	Table 3, p. 4, row 24 report
-14.23 kJ/mol (basis unstated)	FeZr3	0	DFT	VASP	Fe–Zr	[4] Lu 2017	Table 2, p. 3, row 46 report
-11.77 kJ/mol (basis unstated)	FeZr3	0	DFT		Fe–Zr	[4] Lu 2017 cites Kawsar 2016	Table 2, p. 3, row 47 report
1.26 kJ/mol (basis unstated)	FeZr3	0	DFT	VASP	Fe–Zr	[4] Lu 2017	Table 2, p. 3, row 45 report
8.14 kJ/mol (basis unstated)	FeZr3	0	DFT	VASP	Fe–Zr	[4] Lu 2017	Table 2, p. 3, row 44 report
11.61 kJ/mol (basis unstated)	FeZr3	0	DFT	VASP	Fe–Zr	[4] Lu 2017	Table 2, p. 3, row 48 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 FeZr3
Value	Unit	Reading	Method (class, basis)	Effective
-20	kJ/mol-atom	1.250e-5	3.9 (model_calculated, calibrated)	3.9
-17	kJ/mol-atom	1.250e-5	3.9 (model_calculated, calibrated)	3.9
-16.5	kJ/mol-atom	0.05	3.9 (model_calculated, calibrated)	3.9
-16.121	kJ/mol-atom	5.000e-4	3.9 (model_calculated, calibrated)	3.9
-13.1575	kJ/mol-atom	1.250e-4	3.9 (model_calculated, calibrated)	3.9
-13.157	kJ/mol-atom	5.000e-4	3.9 (model_calculated, calibrated)	3.9
13158	not printed	0.05	unit 'not printed' not convertible to kJ/mol-atom	unit 'not printed' not convertible to kJ/mol-atom
13158	not printed	0.5	unit 'not printed' not convertible to kJ/mol-atom	unit 'not printed' not convertible to kJ/mol-atom
-14.23	kJ/mol (basis unstated)	0.005	15.72 (dft, calibrated)	15.72
-11.77	kJ/mol (basis unstated)	0.005	15.72 (dft, calibrated)	15.72
1.26	kJ/mol (basis unstated)	0.005	15.72 (dft, calibrated)	15.72
8.14	kJ/mol (basis unstated)	0.005	15.72 (dft, calibrated)	15.72
11.61	kJ/mol (basis unstated)	0.005	15.72 (dft, calibrated)	15.72

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 FeZr3
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaaabuef	-10.562	-0.109468	Cmcm	0	0	no
OQMD	oqmd-18349	-11.724	-0.121511	Cmcm	-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

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
Ying Yang, Lizhen Tan, Hongbin Bei, Jeremy T. Busby, Thermodynamic modeling and experimental study of the Fe–Cr–Zr system, Journal of Nuclear Materials 441, 190-202 (2013). doi:10.1016/j.jnucmat.2013.05.061
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}
}