# Fe2Y: enthalpy of formation

> Enthalpy of formation of Fe2Y: 27 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID.

HTML: https://data.orchid-project.org/compounds/Fe2Y.html · Markdown: https://data.orchid-project.org/compounds/Fe2Y.md

27 accepted literature formation-enthalpy value(s) (experimental 3, model 19, DFT 5); experimental median -7.09 kJ/mol-atom (n = 2); Materials Project -6.024 kJ/mol-atom (mp-aaaaacik); OQMD -6.077 kJ/mol-atom (oqmd-18348).

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

## Literature values

Table: Enthalpy of formation of Fe2Y reported in the literature (27)

| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---:|---|---:|---|---|---|---|---|---|
| -7.09 per mol-atom ± 0.61 | Fe2Y | 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 17; `ORC-BEEAYLWP3O` |  |
| -7.09 kJ/mol-atom ± 0.61 | Fe2Y | 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 36; `ORC-GEMURZ4OVE.ca6909` |  |
| -7.09 kJ/mol-atom ± 0.61 | Fe2Y | 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 31; `ORC-UHXW4YPOCV.939d85` |  |
| -12.55 kJ/mol-atom | Fe2Y | 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 38; `ORC-33JL3ZUQM7.754f89` |  |
| -12.55 per mol-atom | Fe2Y | 973 | model | Optimization | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [1] Kardellass 2014 | Table 4, p. 4, row 18; `ORC-F5SMMIEDU4` |  |
| -12.47 kJ/mol-atom | Fe2Y | 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 36; `ORC-6RCHFVZJ2Z.4588c6` |  |
| -12.47 kJ/mol-atom | Fe2Y | 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 35; `ORC-D6GSRMF6MC.ffc1f6` |  |
| -12.47 per mol-atom | Fe2Y | 298.15 | model | Optimization | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [1] Kardellass 2014 | Table 4, p. 4, row 22; `ORC-HG2JB5G6F2` |  |
| -11.8 kJ/mol-atom | Fe2Y | 973 | model | Opt | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [3] Fan 2021; _cites Conclusions_ | Table 3, p. 5, row 36; `ORC-6RCHFVZJ2Z.03b85b` |  |
| -11.8 per mol-atom | Fe2Y | 973 | model | Optimization | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [1] Kardellass 2014 | Table 4, p. 4, row 19; `ORC-Q4TW5LVKBZ` |  |
| -11.8 kJ/mol-atom | Fe2Y | 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 39; `ORC-T272B37D6L.f61fe0` |  |
| -9.99 per mol-atom | Fe2Y | 298.15 | model | Optimization | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [1] Kardellass 2014 | Table 4, p. 4, row 21; `ORC-6AHKUWDA5U` |  |
| -9.99 kJ/mol-atom | Fe2Y | 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 34; `ORC-KLUKXTEPAT.9ca263` |  |
| -9.99 kJ/mol-atom | Fe2Y | 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 35; `ORC-UWN7R3ZEJ3` |  |
| -7.77 kJ/mol-atom | Fe2Y | 973 | model | Optimization | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [2] Saenko 2017 | Table 5, p. 12, row 37; `ORC-5DSPYMO2OC.cd9ab9` |  |
| -7.77 kJ/mol-atom | Fe2Y | 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 33; `ORC-RDZHW3OXV4.e7fcd6` |  |
| -6.825 kJ/mol-atom | Fe2Y | 973 | model | Opt | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [3] Fan 2021 | Table 3, p. 5, row 29; `ORC-WOQAOIBMWH.5f3c9e` |  |
| -6.412 kJ/mol-atom | Fe2Y | 298.15 | model | Opt | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [3] Fan 2021 | Table 3, p. 5, row 29; `ORC-WOQAOIBMWH.fcd23a` |  |
| -6.3 kJ/mol-atom | Fe2Y | 298.15 | model | Optimization | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [2] Saenko 2017 | Table 5, p. 12, row 33; `ORC-DCZID2USGD.73c5a5` |  |
| -6.3 kJ/mol-atom | Fe2Y | 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 33; `ORC-RDZHW3OXV4.55500a` |  |
| -2 per mol-atom | Fe2Y | 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 20; `ORC-QBAB5YFOMG` |  |
| -1 kJ/mol-atom | Fe2Y | 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 32; `ORC-RMW2GCQC4M.9288b2` |  |
| -7.87 kJ/mol-atom | Fe2Y | 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 31; `ORC-TRGBPRJC3Q.7968ed` |  |
| -7.646 kJ/mol-atom | Fe2Y | 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 34; `ORC-VZGTM7TYQ3.057816` |  |
| -6.24 kJ/mol-atom | Fe2Y | 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 32; `ORC-5JJXMMJME6.30cd3e` |  |
| -6.048 kJ/mol-atom | Fe2Y | 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 30; `ORC-UOYPT6HQR5.907958` |  |
| -5.92 kJ/mol-atom | Fe2Y | 0 | DFT | DFT | [Fe–Y](https://data.orchid-project.org/systems/FE-Y.html) | [3] Fan 2021 | Table 3, p. 5, row 28; `ORC-PCQ2OGESUG.aba3eb` |  |

### 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 Fe2Y

| Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective |
|---:|---|---:|---:|---|---:|---:|---:|---:|
| -7.09 | per mol-atom | 0.61 | 0.005 | unit 'per mol-atom' not convertible to kJ/mol-atom |  |  |  | 0.61 |
| -7.09 | kJ/mol-atom | 0.61 | 0.005 | 4.6 (emf, cleaned_below_threshold) |  |  |  | 4.6 |
| -7.09 | kJ/mol-atom | 0.61 | 0.005 | 4.1 (experimental_unspecified, cleaned_below_threshold) |  |  |  | 4.1 |
| -12.55 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -12.55 | 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 |
| -12.47 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -12.47 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -12.47 | 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 |
| -11.8 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -11.8 | per mol-atom |  | 0.05 | unit 'per mol-atom' not convertible to kJ/mol-atom |  |  |  | unit 'per mol-atom' not convertible to kJ/mol-atom |
| -11.8 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -9.99 | 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 |
| -9.99 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -9.99 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -7.77 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -7.77 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -6.825 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -6.412 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -6.3 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -6.3 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -2 | 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 |
| -1 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -7.87 | kJ/mol-atom |  | 0.005 | 3.929 (dft, calibrated) |  |  |  | 3.929 |
| -7.646 | kJ/mol-atom |  | 5.000e-4 | 3.929 (dft, calibrated) |  |  |  | 3.929 |
| -6.24 | kJ/mol-atom |  | 0.005 | 3.929 (dft, calibrated) |  |  |  | 3.929 |
| -6.048 | kJ/mol-atom |  | 5.000e-4 | 3.929 (dft, calibrated) |  |  |  | 3.929 |
| -5.92 | 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 Fe2Y

| Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical |
|---|---|---:|---:|---|---:|---:|---|
| Materials Project | mp-aaaaacik | -6.024 | -0.062438 | Fd-3m | 0 | 0 | no |
| OQMD | oqmd-18348 | -6.077 | -0.06298 | 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](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/).