Fe2Zr: enthalpy of formation

31 accepted literature formation-enthalpy value(s) (experimental 8, model 23); experimental median -30.165 kJ/mol-atom (n = 8); Materials Project -27.082 kJ/mol-atom (mp-aaaaacoc); OQMD -26.998 kJ/mol-atom (oqmd-18350).

Systems: Fe–Zr

Literature values

Enthalpy of formation of Fe2Zr reported in the literature (31)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location	Quote
-32.43 kJ/mol-atom	Fe2Zr	1673.15	experimental	Calorimetry	Fe–Zr	[1] Jiang 2001 cites Fleming 1985	Table 2, p. 5, row 13 report
-32.43 kJ/mol-atom	Fe2Zr	1673	experimental	Calorimetry	Fe–Zr	[2] Servant 1995 cites Fleming 1985	Table 2, p. 3, row 6 report
-30.63 kJ/mol-atom	Fe2Zr	1673	experimental	Calorimetry	Fe–Zr	[2] Servant 1995 cites Fleming 1985	Table 2, p. 3, row 5 report
-30.63 kJ/mol-atom	Fe2Zr	1673.15	experimental	Calorimetry	Fe–Zr	[1] Jiang 2001 cites Fleming 1985	Table 2, p. 5, row 12 report
-29.7 kJ/mol-atom ± 1.7	Fe2Zr	1760	experimental	Calorimetry	Fe–Zr	[2] Servant 1995 cites Gachon 1983 doi	Table 2, p. 3, row 2 report
-29.7 kJ/mol-atom ± 1.7	Fe2Zr	1760.15	experimental	Calorimetry	Fe–Zr	[1] Jiang 2001 cites Gachon 1983 doi	Table 2, p. 5, row 9 report
-24.7 kJ/mol-atom ± 3.5	Fe2Zr	1023.15	experimental	Solubility	Fe–Zr	[1] Jiang 2001 cites Schneider 1961 doi	Table 2, p. 5, row 16 report
-24.7 kJ/mol-atom ± 3.5	Fe2Zr	1023	experimental	Solubility	Fe–Zr	[2] Servant 1995 cites Schneider 1961 doi	Table 2, p. 3, row 9 report
-40.7 kJ/mol-atom	Fe2Zr	298.15	model	Optimization	Fe–Zr	[2] Servant 1995	Table 2, p. 3, row 15 report
-37.2667 kJ/mol-atom	Fe2Zr	1023	model	Optimization	Fe–Zr	[2] Servant 1995	Table 2, p. 3, row 11 report
-37 kJ/mol-atom	Fe2Zr	1760	model	Optimization	Fe–Zr	[2] Servant 1995	Table 2, p. 3, row 4 report
-34 kJ/mol-atom	Fe2Zr		model	Calculation	Fe–Zr	[2] Servant 1995 cites F 1988	Table 2, p. 3, row 13 report
-34 kJ/mol-atom	Fe2Zr		model	Calculation	Fe–Zr	[1] Jiang 2001 cites Niessen 1983 doi	Table 2, p. 5, row 33 report
-33.7333 kJ/mol-atom	Fe2Zr	1673	model	Optimization	Fe–Zr	[2] Servant 1995	Table 2, p. 3, row 8 report
-31.93 kJ/mol-atom	Fe2Zr	298.15	model	Calculation	Fe–Zr	[1] Jiang 2001 cites ref. 1995	Table 2, p. 5, row 19 report
-31.632 kJ/mol-atom	Fe2Zr	1673	model		Fe–Zr	[3] Guo 2008	p. 12 report	The calculated enthalpies of formation of Fe2 Zr are -31.135 kJ/mol of atoms at 1760 K and -31.632 kJ/mol of atoms at 1673 K, which are in good agreement with the experimental data -29.7 kJ/mol of atoms [50] and -30.63/-32.43 kJ/mol of atoms [48] respectively.
-31.197 kJ/mol-atom	Fe2Zr	1673.15	model	Calculation	Fe–Zr	[1] Jiang 2001	Table 2, p. 5, row 15 report
-31.135 kJ/mol-atom	Fe2Zr	1760	model		Fe–Zr	[3] Guo 2008	p. 12 report	The calculated enthalpies of formation of Fe2 Zr are -31.135 kJ/mol of atoms at 1760 K and -31.632 kJ/mol of atoms at 1673 K, which are in good agreement with the experimental data -29.7 kJ/mol of atoms [50] and -30.63/-32.43 kJ/mol of atoms [48] respectively.
-30.846 kJ/mol-atom	Fe2Zr	1760.15	model	Calculation	Fe–Zr	[1] Jiang 2001	Table 2, p. 5, row 11 report
-30.65 kJ/mol-atom	Fe2Zr	1673	model	Optimization	Fe–Zr	[2] Servant 1995	Table 2, p. 3, row 7 report
-30.65 kJ/mol-atom	Fe2Zr	1673.15	model	Calculation	Fe–Zr	[1] Jiang 2001 cites Servant 1995 doi	Table 2, p. 5, row 14 report
-30.559 kJ/mol-atom	Fe2Zr	1023.15	model	Calculation	Fe–Zr	[1] Jiang 2001	Table 2, p. 5, row 18 report
-30.3333 kJ/mol-atom	Fe2Zr	1760	model	Optimization	Fe–Zr	[2] Servant 1995	Table 2, p. 3, row 3 report
-30.333 kJ/mol-atom	Fe2Zr	1760.15	model	Calculation	Fe–Zr	[1] Jiang 2001 cites Servant 1995 doi	Table 2, p. 5, row 10 report
-28.2333 kJ/mol-atom	Fe2Zr	1023	model	Optimization	Fe–Zr	[2] Servant 1995	Table 2, p. 3, row 10 report
-28.233 kJ/mol-atom	Fe2Zr	1023.15	model	Calculation	Fe–Zr	[1] Jiang 2001 cites Servant 1995 doi	Table 2, p. 5, row 17 report
-25.317 kJ/mol-atom	Fe2Zr	298.15	model	Calculation	Fe–Zr	[1] Jiang 2001	Table 2, p. 5, row 23 report
-24.667 kJ/mol-atom	Fe2Zr	298.15	model	Calculation	Fe–Zr	[1] Jiang 2001 cites Servant 1995 doi	Table 2, p. 5, row 22 report
-24.6667 kJ/mol-atom	Fe2Zr	298.15	model	Optimization	Fe–Zr	[2] Servant 1995	Table 2, p. 3, row 14 report
-23 kJ/mol-atom	Fe2Zr		model	Calculation	Fe–Zr	[2] Servant 1995 cites Colinet 1982 doi	Table 2, p. 3, row 12 report
-23 kJ/mol-atom	Fe2Zr		model	Calculation	Fe–Zr	[1] Jiang 2001 cites Colinet 1985 doi	Table 2, p. 5, row 34 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 Fe2Zr
Value	Unit	Printed	Reading	Method (class, basis)	Effective
-32.43	kJ/mol-atom		0.005	3.2 (solution_reaction_calorimetry, calibrated)	3.2
-32.43	kJ/mol-atom		1.667e-4	3.2 (solution_reaction_calorimetry, calibrated)	3.2
-30.63	kJ/mol-atom		1.667e-4	3.2 (solution_reaction_calorimetry, calibrated)	3.2
-30.63	kJ/mol-atom		0.005	3.2 (solution_reaction_calorimetry, calibrated)	3.2
-29.7	kJ/mol-atom	1.7	1.667e-5	3.2 (solution_reaction_calorimetry, calibrated)	3.2
-29.7	kJ/mol-atom	1.7	0.05	3.2 (solution_reaction_calorimetry, calibrated)	3.2
-24.7	kJ/mol-atom	3.5	0.05	3.5 (equilibration_other, calibrated)	3.5
-24.7	kJ/mol-atom	3.5	1.667e-5	3.5 (equilibration_other, calibrated)	3.5
-40.7	kJ/mol-atom		1.667e-4	3.9 (model_calculated, calibrated)	3.9
-37.2667	kJ/mol-atom		1.667e-4	3.9 (model_calculated, calibrated)	3.9
-37	kJ/mol-atom		1.667e-4	3.9 (model_calculated, calibrated)	3.9
-34	kJ/mol-atom		1.667e-5	3.9 (model_calculated, calibrated)	3.9
-34	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-33.7333	kJ/mol-atom		1.667e-4	3.9 (model_calculated, calibrated)	3.9
-31.93	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-31.632	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-31.197	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-31.135	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-30.846	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-30.65	kJ/mol-atom		1.667e-4	3.9 (model_calculated, calibrated)	3.9
-30.65	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-30.559	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-30.3333	kJ/mol-atom		1.667e-4	3.9 (model_calculated, calibrated)	3.9
-30.333	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-28.2333	kJ/mol-atom		1.667e-4	3.9 (model_calculated, calibrated)	3.9
-28.233	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-25.317	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-24.667	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-24.6667	kJ/mol-atom		1.667e-4	3.9 (model_calculated, calibrated)	3.9
-23	kJ/mol-atom		1.667e-5	3.9 (model_calculated, calibrated)	3.9
-23	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9

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 Fe2Zr
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaaaacoc	-27.082	-0.280683	Fd-3m	0	0	no
OQMD	oqmd-18350	-26.998	-0.279816	Fd-3m	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. 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
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
Cuiping Guo, Zhenmin Du, Changrong Li, Baoliang Zhang, Mei Tao, Thermodynamic description of the Al–Fe–Zr system, Calphad 32, 637-649 (2008). doi:10.1016/j.calphad.2008.08.007

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}
}