Fe23Zr6: enthalpy of formation

12 accepted literature formation-enthalpy value(s) (experimental 1, model 6, DFT 5); experimental median -21.8 kJ/mol-atom (n = 1); Materials Project -16.072 kJ/mol-atom (mp-aaabheie); OQMD -16.029 kJ/mol-atom (oqmd-30272).

Systems: Fe–Zr

Literature values

Enthalpy of formation of Fe23Zr6 reported in the literature (12)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-21.8 kJ/mol-atom ± 0.7	Fe23Zr6 + γ	1573.15	experimental	Calorimetry	Fe–Zr	[1] Jiang 2001 cites Mahdouk 1996 doi	Table 2, p. 5, row 3 report
-30.164 kJ/mol-atom	Fe23Zr6	1573.15	model	Calculation	Fe–Zr	[1] Jiang 2001 cites Servant 1995 doi	Table 2, p. 5, row 5 report
-23.2862 kJ/mol-atom	Fe23Zr6		model	Optimization	Fe–Zr	[2] Servant 1995	Table 2, p. 3, row 1 report
-23.286 kJ/mol-atom	Fe23Zr6	298.15	model	Calculation	Fe–Zr	[1] Jiang 2001 cites Servant 1995 doi	Table 2, p. 5, row 6 report
-22.364 kJ/mol-atom	Fe23Zr6 + γ	1573.15	model	Calculation	Fe–Zr	[1] Jiang 2001	Table 2, p. 5, row 4 report
-19 kJ/mol-atom	Fe23Zr6		model	Calculation	Fe–Zr	[1] Jiang 2001 cites Colinet 1985 doi	Table 2, p. 5, row 32 report
-16.705 kJ/mol-atom	Fe23Zr6	298.15	model	Calculation	Fe–Zr	[1] Jiang 2001	Table 2, p. 5, row 8 report
-16.21 kJ/mol (basis unstated)	Fe23Zr6	0	DFT		Fe–Zr	[3] Lu 2017 cites Kawsar 2016	Table 2, p. 3, row 50 report
-16 kJ/mol (basis unstated)	Fe23Zr6	0	DFT	VASP	Fe–Zr	[3] Lu 2017	Table 2, p. 3, row 49 report
19 kJ/mol (basis unstated)	Fe23Zr6	0	DFT	VASP	Fe–Zr	[3] Lu 2017	Table 2, p. 3, row 52 report
34.71 kJ/mol (basis unstated)	Fe23Zr6	0	DFT	VASP	Fe–Zr	[3] Lu 2017	Table 2, p. 3, row 51 report
45.12 kJ/mol (basis unstated)	Fe23Zr6	0	DFT	VASP	Fe–Zr	[3] Lu 2017	Table 2, p. 3, row 53 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 Fe23Zr6
Value	Unit	Printed	Reading	Method (class, basis)	Effective
-21.8	kJ/mol-atom	0.7	0.05	3.2 (solution_reaction_calorimetry, calibrated)	3.2
-30.164	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-23.2862	kJ/mol-atom		1.724e-5	3.9 (model_calculated, calibrated)	3.9
-23.286	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-22.364	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-19	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-16.705	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-16.21	kJ/mol (basis unstated)		0.005	19.64 (dft, calibrated)	19.64
-16	kJ/mol (basis unstated)		0.5	19.64 (dft, calibrated)	19.64
19	kJ/mol (basis unstated)		0.5	19.64 (dft, calibrated)	19.64
34.71	kJ/mol (basis unstated)		0.005	19.64 (dft, calibrated)	19.64
45.12	kJ/mol (basis unstated)		0.005	19.64 (dft, calibrated)	19.64

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 Fe23Zr6
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaabheie	-16.072	-0.166571	Fm-3m	0.7377	0.0076	no
OQMD	oqmd-30272	-16.029	-0.166131	Fm-3m	0.7283	0.0075	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
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}
}