# Fe3Y: enthalpy of formation

> Enthalpy of formation of Fe3Y: 26 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID.

HTML: https://data.orchid-project.org/compounds/Fe3Y.html · Markdown: https://data.orchid-project.org/compounds/Fe3Y.md

26 accepted literature formation-enthalpy value(s) (experimental 3, model 18, DFT 5); experimental median -8.97 kJ/mol-atom (n = 2); Materials Project -5.882 kJ/mol-atom (mp-aaacksts); OQMD -6.168 kJ/mol-atom (oqmd-30268).

Systems: [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html)

## Literature values

Table: Enthalpy of formation of Fe3Y reported in the literature (26)

| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---:|---|---:|---|---|---|---|---|---|
| -8.97 per mol-atom ± 0.54 | Fe3Y | 973 | experimental | EMF | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [1] Kardellass 2014; _cites Subramanian 1984_ [doi](https://doi.org/10.1016/0364-5916%2884%2990033-6) | Table 4, p. 4, row 11; `ORC-IUTVR3JHDP` |  |
| -8.97 kJ/mol-atom ± 0.54 | Fe3Y | 973 | experimental | EMF | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [2] Saenko 2017; _cites Subramanian 1984_ [doi](https://doi.org/10.1016/0364-5916%2884%2990033-6) | Table 5, p. 12, row 27; `ORC-KU7WUHD2V2.95a003` |  |
| -8.97 kJ/mol-atom ± 0.54 | Fe3Y | 973 | experimental | Exp | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [3] Fan 2021; _cites Subramanian 1984_ [doi](https://doi.org/10.1016/0364-5916%2884%2990033-6) | Table 3, p. 5, row 22; `ORC-LWPFTJDOIO.051628` |  |
| -13.31 per mol-atom | Fe3Y | 298.15 | model | Optimization | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [1] Kardellass 2014 | Table 4, p. 4, row 16; `ORC-4FQ2PFJQN3` |  |
| -13.31 kJ/mol-atom | Fe3Y | 298.15 | model | Opt | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [3] Fan 2021; _cites Conclusions_ | Table 3, p. 5, row 27; `ORC-DTJ5TVKFPI.a271f9` |  |
| -13.31 kJ/mol-atom | Fe3Y | 298.15 | model | Optimization | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [2] Saenko 2017; _cites Kardellass 2014_ [doi](https://doi.org/10.1016/j.jallcom.2013.07.010) | Table 5, p. 12, row 26; `ORC-UL2T2UPAKD.1a1e2a` |  |
| -13.04 per mol-atom | Fe3Y | 298.15 | model | Optimization | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [1] Kardellass 2014 | Table 4, p. 4, row 15; `ORC-3G2ERCBZVR` |  |
| -13.04 kJ/mol-atom | Fe3Y | 298.15 | model | Optimization | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [2] Saenko 2017; _cites Kardellass 2014_ [doi](https://doi.org/10.1016/j.jallcom.2013.07.010) | Table 5, p. 12, row 25; `ORC-QT5UBDBYZS.6bdd9f` |  |
| -12.77 kJ/mol-atom | Fe3Y | 973 | model | Opt | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [3] Fan 2021; _cites Conclusions_ | Table 3, p. 5, row 27; `ORC-DTJ5TVKFPI.1a1eb8` |  |
| -12.77 kJ/mol-atom | Fe3Y | 973 | model | Optimization | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [2] Saenko 2017; _cites Kardellass 2014_ [doi](https://doi.org/10.1016/j.jallcom.2013.07.010) | Table 5, p. 12, row 30; `ORC-GIISRU7LXY.e8130c` |  |
| -12.77 per mol-atom | Fe3Y | 973 | model | Optimization | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [1] Kardellass 2014 | Table 4, p. 4, row 13; `ORC-PZCLG5OYBK` |  |
| -12.49 kJ/mol-atom | Fe3Y | 973 | model | Optimization | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [2] Saenko 2017; _cites Kardellass 2014_ [doi](https://doi.org/10.1016/j.jallcom.2013.07.010) | Table 5, p. 12, row 29; `ORC-2VLYO5U2PE.80ae64` |  |
| -12.49 per mol-atom | Fe3Y | 973 | model | Optimization | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [1] Kardellass 2014 | Table 4, p. 4, row 12; `ORC-CWA5H2AU7R` |  |
| -8.94 kJ/mol-atom | Fe3Y | 973 | model | Optimization | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [2] Saenko 2017 | Table 5, p. 12, row 28; `ORC-6QGDDSNWBF.5f09e3` |  |
| -8.94 kJ/mol-atom | Fe3Y | 973 | model | Opt | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [3] Fan 2021; _cites Saenko 2017_ [doi](https://doi.org/10.1007/s11669-017-0574-3) | Table 3, p. 5, row 24; `ORC-N5BIUSXTPY.4d6736` |  |
| -6.96 kJ/mol-atom | Fe3Y | 298.15 | model | Optimization | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [2] Saenko 2017 | Table 5, p. 12, row 24; `ORC-HINQXKCPZ7.704731` |  |
| -6.96 kJ/mol-atom | Fe3Y | 298.15 | model | Opt | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [3] Fan 2021; _cites Saenko 2017_ [doi](https://doi.org/10.1007/s11669-017-0574-3) | Table 3, p. 5, row 24; `ORC-N5BIUSXTPY.910f4e` |  |
| -6.774 kJ/mol-atom | Fe3Y | 973 | model | Opt | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [3] Fan 2021 | Table 3, p. 5, row 20; `ORC-ASCYTXADRN.7feea1` |  |
| -6.374 kJ/mol-atom | Fe3Y | 298.15 | model | Opt | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [3] Fan 2021 | Table 3, p. 5, row 20; `ORC-ASCYTXADRN.4d1c76` |  |
| -1 kJ/mol-atom | Fe3Y | 298.15 | model | Prediction (a) | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [2] Saenko 2017; _cites Niessen 1983_ [doi](https://doi.org/10.1016/0364-5916%2883%2990030-5) | Table 5, p. 12, row 23; `ORC-73GCMNOO65.589dc6` |  |
| -1 per mol-atom | Fe3Y | 298.15 | model | Prediction | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [1] Kardellass 2014; _cites Miedema 1976_ [doi](https://doi.org/10.1016/0022-5088%2876%2990180-6) | Table 4, p. 4, row 14; `ORC-QM2HKCTJ3B` |  |
| -7.6 kJ/mol-atom | Fe3Y | 0 | DFT | Ab initio | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [2] Saenko 2017; _cites Mihalkovic 2004_ [doi](https://doi.org/10.1103/physrevb.70.144107) | Table 5, p. 12, row 22; `ORC-OYETQZQQ2U.3578f6` |  |
| -7.519 kJ/mol-atom | Fe3Y | 0 | DFT | DFT | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [3] Fan 2021; _cites Mihalkovic 2004_ [doi](https://doi.org/10.1103/physrevb.70.144107) | Table 3, p. 5, row 25; `ORC-OK6SBILEZM.1b3a51` |  |
| -6.144 kJ/mol-atom | Fe3Y | 0 | DFT | DFT | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [3] Fan 2021; _cites Kirklin 2015_ [doi](https://doi.org/10.1038/npjcompumats.2015.10) | Table 3, p. 5, row 21; `ORC-CUXTY6E2KW.337c0e` |  |
| -6.144 kJ/mol-atom | Fe3Y | 0 | DFT | DFT | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [3] Fan 2021; _cites Jain 2013_ [doi](https://doi.org/10.1063/1.4812323) | Table 3, p. 5, row 23; `ORC-R5HP2GY3DQ.9f5256` |  |
| -6.06 kJ/mol-atom | Fe3Y | 0 | DFT | DFT | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [3] Fan 2021 | Table 3, p. 5, row 19; `ORC-TTYT2SD4EO.425774` |  |

### 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 Fe3Y

| Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective |
|---:|---|---:|---:|---|---:|---:|---:|---:|
| -8.97 | per mol-atom | 0.54 | 0.005 | unit 'per mol-atom' not convertible to kJ/mol-atom |  |  |  | 0.54 |
| -8.97 | kJ/mol-atom | 0.54 | 0.005 | 4.6 (emf, cleaned_below_threshold) |  |  |  | 4.6 |
| -8.97 | kJ/mol-atom | 0.54 | 0.005 | 4.1 (experimental_unspecified, cleaned_below_threshold) |  |  |  | 4.1 |
| -13.31 | per mol-atom |  | 0.005 | unit 'per mol-atom' not convertible to kJ/mol-atom |  |  |  | unit 'per mol-atom' not convertible to kJ/mol-atom |
| -13.31 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -13.31 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -13.04 | per mol-atom |  | 0.005 | unit 'per mol-atom' not convertible to kJ/mol-atom |  |  |  | unit 'per mol-atom' not convertible to kJ/mol-atom |
| -13.04 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -12.77 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -12.77 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -12.77 | per mol-atom |  | 0.005 | unit 'per mol-atom' not convertible to kJ/mol-atom |  |  |  | unit 'per mol-atom' not convertible to kJ/mol-atom |
| -12.49 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -12.49 | per mol-atom |  | 0.005 | unit 'per mol-atom' not convertible to kJ/mol-atom |  |  |  | unit 'per mol-atom' not convertible to kJ/mol-atom |
| -8.94 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -8.94 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -6.96 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -6.96 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -6.774 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -6.374 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -1 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -1 | per mol-atom |  | 0.5 | unit 'per mol-atom' not convertible to kJ/mol-atom |  |  |  | unit 'per mol-atom' not convertible to kJ/mol-atom |
| -7.6 | kJ/mol-atom |  | 0.05 | 3.929 (dft, calibrated) |  |  |  | 3.929 |
| -7.519 | kJ/mol-atom |  | 5.000e-4 | 3.929 (dft, calibrated) |  |  |  | 3.929 |
| -6.144 | kJ/mol-atom |  | 5.000e-4 | 3.929 (dft, calibrated) |  |  |  | 3.929 |
| -6.144 | kJ/mol-atom |  | 5.000e-4 | 3.929 (dft, calibrated) |  |  |  | 3.929 |
| -6.06 | kJ/mol-atom |  | 0.005 | 3.929 (dft, calibrated) |  |  |  | 3.929 |

## 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 Fe3Y

| Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical |
|---|---|---:|---:|---|---:|---:|---|
| Materials Project | mp-aaacksts | -5.882 | -0.060966 | R-3m | 0 | 0 | no |
| OQMD | oqmd-30268 | -6.168 | -0.063923 | R-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](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. S. Kardellass, C. Servant, N. Selhaoui, A. Iddaoudi, M. Ait Amar, L. Bouirden, A thermodynamic assessment of the iron–yttrium system, Journal of Alloys and Compounds 583, 598-606 (2014). [doi:10.1016/j.jallcom.2013.07.010](https://doi.org/10.1016/j.jallcom.2013.07.010)
2. I. Saenko, O. Fabrichnaya, A. Udovsky, New Thermodynamic Assessment of the Fe-Y System, J. Phase Equilib. Diffus. 38, 684-699 (2017). [doi:10.1007/s11669-017-0574-3](https://doi.org/10.1007/s11669-017-0574-3)
3. Ling Fan, Chen Shen, Kun Hu, Huashan Liu, Hongbin Zhang, DFT Calculations and Thermodynamic Re-Assessment of the Fe-Y Binary System, J. Phase Equilib. Diffus. 42, 348-362 (2021). [doi:10.1007/s11669-021-00887-9](https://doi.org/10.1007/s11669-021-00887-9)

## 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=\<id>, carrying only the record id, source and value; [how to contribute](https://orchid-project.org/contribute/).