# AlFe3: enthalpy of formation > Enthalpy of formation of AlFe3: 8 literature value(s) with sources, pages and quotes, from ORCHID. HTML: https://data.orchid-project.org/compounds/AlFe3.html · Markdown: https://data.orchid-project.org/compounds/AlFe3.md 8 accepted literature formation-enthalpy value(s) (DFT 8). Systems: [Al–Fe](https://data.orchid-project.org/systems/AL-FE.html) ## Literature values Table: Enthalpy of formation of AlFe3 reported in the literature (8) | Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote | |---:|---|---:|---|---|---|---|---|---| | -19.4 kJ/mol (basis unstated) | Fe3Al | | DFT | DFT | [Al–Fe](https://data.orchid-project.org/systems/AL-FE.html) | [1] Ostrowska 2019; _cites OQMD_ | Table 3, p. 3, row 5; `ORC-7QQKA7EOC5` | | | -19.21 kJ/mol (basis unstated) | Fe3Al | | DFT | DFT | [Al–Fe](https://data.orchid-project.org/systems/AL-FE.html) | [1] Ostrowska 2019; _cites AFLOW_ | Table 3, p. 3, row 7; `ORC-SYS3MN5SZC` | | | -19.11 kJ/mol (basis unstated) | Fe3Al | | DFT | DFT | [Al–Fe](https://data.orchid-project.org/systems/AL-FE.html) | [1] Ostrowska 2019; _cites NIST_ | Table 3, p. 3, row 6; `ORC-J4TDABFUUL` | | | -18.87 kJ/mol (basis unstated) | Fe3Al D03 | 0 | DFT | DFT | [Al–Fe](https://data.orchid-project.org/systems/AL-FE.html) | [2] Berche 2018 | Table 1, p. 4, row 1; `ORC-NR7JYKBFG3.baa788` | | | -18.73 kJ/mol (basis unstated) | Fe3Al | | DFT | DFT | [Al–Fe](https://data.orchid-project.org/systems/AL-FE.html) | [1] Ostrowska 2019; _cites materialsproject_ | Table 3, p. 3, row 4; `ORC-NQRQLJPSFJ` | | | -14.9 kJ/mol (basis unstated) | Fe3Al A15 | 0 | DFT | DFT | [Al–Fe](https://data.orchid-project.org/systems/AL-FE.html) | [2] Berche 2018 | Table 1, p. 4, row 3; `ORC-IO4D7RD3W3.75b2df` | | | -14.69 kJ/mol (basis unstated) | Fe3Al A2 | 0 | DFT | DFT | [Al–Fe](https://data.orchid-project.org/systems/AL-FE.html) | [2] Berche 2018 | Table 1, p. 4, row 2; `ORC-CJODILRPFH.e4aed4` | | | 4.09 kJ/mol (basis unstated) | Fe3Al D03 | 0 | DFT | DFT | [Al–Fe](https://data.orchid-project.org/systems/AL-FE.html) | [2] Berche 2018 | Table 1, p. 4, row 4; `ORC-7SRB73HNCM.2d3f1c` | | ### 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 AlFe3 | Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective | |---:|---|---:|---:|---|---:|---:|---:|---:| | -19.4 | kJ/mol (basis unstated) | | 0.05 | 15.72 (dft, calibrated) | | | | 15.72 | | -19.21 | kJ/mol (basis unstated) | | 0.005 | 15.72 (dft, calibrated) | | | | 15.72 | | -19.11 | kJ/mol (basis unstated) | | 0.005 | 15.72 (dft, calibrated) | | | | 15.72 | | -18.87 | kJ/mol (basis unstated) | | 0.005 | 15.72 (dft, calibrated) | | | | 15.72 | | -18.73 | kJ/mol (basis unstated) | | 0.005 | 15.72 (dft, calibrated) | | | | 15.72 | | -14.9 | kJ/mol (basis unstated) | | 0.05 | 15.72 (dft, calibrated) | | | | 15.72 | | -14.69 | kJ/mol (basis unstated) | | 0.005 | 15.72 (dft, calibrated) | | | | 15.72 | | 4.09 | kJ/mol (basis unstated) | | 0.005 | 15.72 (dft, calibrated) | | | | 15.72 | ## Sources 1. Marlena Ostrowska, Gabriele Cacciamani, Critical evaluation and thermodynamic modeling of the Al-Co-Fe system, Journal of Alloys and Compounds 794, 553-568 (2019). [doi:10.1016/j.jallcom.2019.04.170](https://doi.org/10.1016/j.jallcom.2019.04.170) 2. Alexandre Berche, Philippe Jund, Ab initio description of the different phases in the Al-Fe-V system: Structure, magnetism and thermodynamics, Computational Materials Science 149, 28-36 (2018). [doi:10.1016/j.commatsci.2018.03.008](https://doi.org/10.1016/j.commatsci.2018.03.008) ## 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/).