# FeZr3: enthalpy of formation > Enthalpy of formation of FeZr3: 13 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID. HTML: https://data.orchid-project.org/compounds/FeZr3.html · Markdown: https://data.orchid-project.org/compounds/FeZr3.md 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](https://data.orchid-project.org/systems/FE-ZR.html) ## Literature values Table: Enthalpy of formation of FeZr3 reported in the literature (13) | Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote | |---:|---|---:|---|---|---|---|---|---| | -20 kJ/mol-atom | FeZr3 | | model | Calculation | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [1] Servant 1995; _cites F 1988_ | Table 2, p. 3, row 20; `ORC-6G22PBBN7N.30844d` | | | -17 kJ/mol-atom | FeZr3 | | model | Calculation | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [1] Servant 1995; _cites Colinet 1982_ [doi](https://doi.org/10.1016/0364-5916%2885%2990032-x) | Table 2, p. 3, row 19; `ORC-VFXLATQOYE.92adcc` | | | -16.5 kJ/mol-atom | FeZr3 | | model | Calculation | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [2] Jiang 2001; _cites Colinet 1985_ [doi](https://doi.org/10.1016/0364-5916%2885%2990032-x) | Table 2, p. 5, row 37; `ORC-X6ZLPOQC3O.99592b` | | | -16.121 kJ/mol-atom | FeZr3 | 298.15 | model | Calculation | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [2] Jiang 2001 | Table 2, p. 5, row 31; `ORC-UWT3TX7S54.416cfd` | | | -13.1575 kJ/mol-atom | FeZr3 | 298.15 | model | Optimization | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [1] Servant 1995 | Table 2, p. 3, row 21; `ORC-CWI5SHCAHH` | | | -13.157 kJ/mol-atom | FeZr3 | 298.15 | model | Calculation | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [2] Jiang 2001; _cites Servant 1995_ [doi](https://doi.org/10.1016/0925-8388%2894%2906036-3) | Table 2, p. 5, row 30; `ORC-CIKN6GBTXS.945c7e` | | | 13158 not printed | FeZr3 | 298.15 | model | Calphad | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [3] Yang 2013; _cites Servant 1995_ [doi](https://doi.org/10.1016/0925-8388%2894%2906036-3) | Table 3, p. 4, row 8; `ORC-4MUCIW75MD` | | | 13158 not printed | FeZr3 | 298.15 | model | | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [3] Yang 2013; _cites Servant 1995_ [doi](https://doi.org/10.1016/0925-8388%2894%2906036-3) | Table 3, p. 4, row 24; `ORC-SUYJ6IDQMR` | | | -14.23 kJ/mol (basis unstated) | FeZr3 | 0 | DFT | VASP | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [4] Lu 2017 | Table 2, p. 3, row 46; `ORC-2Y5XHZT4HH` | | | -11.77 kJ/mol (basis unstated) | FeZr3 | 0 | DFT | | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [4] Lu 2017; _cites Kawsar 2016_ | Table 2, p. 3, row 47; `ORC-QF7MY66R7N` | | | 1.26 kJ/mol (basis unstated) | FeZr3 | 0 | DFT | VASP | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [4] Lu 2017 | Table 2, p. 3, row 45; `ORC-JM3RKMKYMO` | | | 8.14 kJ/mol (basis unstated) | FeZr3 | 0 | DFT | VASP | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [4] Lu 2017 | Table 2, p. 3, row 44; `ORC-2IQNXWDS74` | | | 11.61 kJ/mol (basis unstated) | FeZr3 | 0 | DFT | VASP | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [4] Lu 2017 | Table 2, p. 3, row 48; `ORC-NBPYPJKFJE` | | ### Uncertainty budget Components kept separate, in the value's unit (literature [SCHEMA.md](https://data.orchid-project.org/literature/SCHEMA.md), [UNCERTAINTY_CALIBRATION.md](https://data.orchid-project.org/literature/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. Table: Uncertainty budget of the literature values of FeZr3 | Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | 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. Table: 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](https://doi.org/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](https://doi.org/10.1007/s11837-013-0755-4) (CC BY 4.0); ## Sources 1. 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](https://doi.org/10.1016/0925-8388%2894%2906036-3) 2. 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](https://doi.org/10.1361/105497101770332965) 3. 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](https://doi.org/10.1016/j.jnucmat.2013.05.061) 4. 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](https://doi.org/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). https://doi.org/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). https://doi.org/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). https://doi.org/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. ```bibtex @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} } ``` --- Derived data CC BY 4.0 ([licence](https://creativecommons.org/licenses/by/4.0/)): cite ORCHID ([CITATION.cff](https://data.orchid-project.org/CITATION.cff)) and the original sources. Quotes are short excerpts kept so that each value can be checked; they remain under the publishers' copyright and are not relicensed. Source papers, page images and full text are not redistributed. Field reference: [SCHEMA.md](https://data.orchid-project.org/literature/SCHEMA.md). Machine-readable guide: [llms.txt](https://data.orchid-project.org/llms.txt). Found an error? The report link of a value (Markdown: its id, ORC-..., in the Location column) opens a pre-filled GitHub issue, https://github.com/orchid-calphad/orchid-data/issues/new?template=report-value-error.yml&record_id=\, carrying only the record id, source and value; [how to contribute](https://orchid-project.org/contribute/).