# As–Fe system > As–Fe system: 27 accepted literature values (crystal structure 26, phase transition 1) and 0 calculated phase diagram(s) from ORCHID, each value with evidence class, source, page and quote. HTML: https://data.orchid-project.org/systems/AS-FE.html · Markdown: https://data.orchid-project.org/systems/AS-FE.md 27 accepted literature values from 1 paper(s) (experimental 9, DFT 18); 0 calculated phase diagram(s). 1 further extracted value(s) not accepted by the reader-agreement checks are only in the JSON/CSV. Data: [JSON](https://data.orchid-project.org/literature/systems/AS-FE.json) · [CSV](https://data.orchid-project.org/systems/AS-FE.csv) · [interactive explorer](https://orchid-project.org/data-explorer/#AS-FE) · [phases (10)](https://data.orchid-project.org/phases/pages/AS-FE.html) · [papers (bibliography)](https://data.orchid-project.org/bibliography/pages/systems/AS-FE.html) · [Markdown](https://data.orchid-project.org/systems/AS-FE.md) Table: Accepted values by evidence class | Evidence class | Values | |---|---:| | experimental | 9 | | DFT | 18 | Table: Accepted values by property group | Property group | Values | |---|---:| | phase transition | 1 | | crystal structure | 26 | Convex hulls: [Materials Project DFT hull](https://data.orchid-project.org/hulls/dft-mp/AS/AS-FE.json) · [OQMD DFT hull](https://data.orchid-project.org/hulls/dft-oqmd/AS/AS-FE.json) · [CALPHAD hull FeAs-94Pei-LB](https://data.orchid-project.org/hulls/calphad-sgte/AS/AS-FE--FeAs-94Pei-LB.json) ## Other properties ### Phase transition (1) Table: Phase transition, As–Fe system | Property | Value | T (K) | Phases / composition | Class | Source | Location | Quote | |---|---:|---:|---|---|---|---|---| | Phase transition | 77 K | 77 | magnetic | experimental | [1] Ohno 2008 | p. 5; `ORC-2ZZWCVAWIJ` | “It is to be noticed that because the Néel temperature for AsFe is 77 K, the Calphad modeling requires the thermodynamic state for nm AsFe.” | ### Crystal structure (26) Table: Crystal structure, As–Fe system | Property | Value | T (K) | Phases / composition | Class | Source | Location | Quote | |---|---:|---:|---|---|---|---|---| | Lattice a | 5.311 Å | | As2Fe; _alloy: Fe 0.333333_ | DFT | [1] Ohno 2008 | Table 2, p. 3, row 6; `ORC-OJQLIITPVI` | | | Lattice a | 5.391 Å | | AsFe; _alloy: Fe 0.5_ | DFT | [1] Ohno 2008 | Table 2, p. 3, row 13; `ORC-4TDRA4YGAB` | | | Lattice a | 5.309 Å | | AsFe; _alloy: Fe 0.5_ | DFT | [1] Ohno 2008 | Table 2, p. 3, row 12; `ORC-6R64U5C2SB` | | | Lattice a | 5.448 Å | | AsFe; _alloy: Fe 0.5_ | DFT | [1] Ohno 2008 | Table 2, p. 3, row 14; `ORC-G3N4BJ3JSS` | | | Lattice a | 3.625 Å | | AsFe2; _alloy: Fe 0.666667_ | DFT | [1] Ohno 2008 | Table 2, p. 3, row 28; `ORC-3PDJXFLREA` | | | Lattice a | 3.579 Å | | AsFe2; _alloy: Fe 0.666667_ | DFT | [1] Ohno 2008 | Table 2, p. 3, row 27; `ORC-KXDQ7LPZKR` | | | Lattice a | 3.617 Å | | AsFe2; _alloy: Fe 0.666667_ | DFT | [1] Ohno 2008 | Table 2, p. 3, row 29; `ORC-LGFX6RAPTW` | | | Lattice a | 5.3 Å | 298.15 | As2Fe; _alloy: Fe 0.333333_ | experimental | [1] Ohno 2008; _cites A 1986_ | Table 2, p. 3, row 5; `ORC-LMOF44UBQZ` | | | Lattice a | 5.454 Å | 298.15 | AsFe; _alloy: Fe 0.5_ | experimental | [1] Ohno 2008; _cites A 1986_ | Table 2, p. 3, row 11; `ORC-JS7FUGNMPB` | | | Lattice a | 3.634 Å | 298.15 | AsFe2; _alloy: Fe 0.666667_ | experimental | [1] Ohno 2008; _cites A 1986_ | Table 2, p. 3, row 26; `ORC-F3YJUMO2LU` | | | Lattice b | 5.985 Å | | As2Fe; _alloy: Fe 0.333333_ | DFT | [1] Ohno 2008 | Table 2, p. 3, row 8; `ORC-7Z3VMPFDSD` | | | Lattice b | 3.287 Å | | AsFe; _alloy: Fe 0.5_ | DFT | [1] Ohno 2008 | Table 2, p. 3, row 18; `ORC-FG2XN5LVYB` | | | Lattice b | 3.314 Å | | AsFe; _alloy: Fe 0.5_ | DFT | [1] Ohno 2008 | Table 2, p. 3, row 17; `ORC-SGH6CYDYOV` | | | Lattice b | 3.375 Å | | AsFe; _alloy: Fe 0.5_ | DFT | [1] Ohno 2008 | Table 2, p. 3, row 16; `ORC-VL7AJBQOKO` | | | Lattice b | 5.985 Å | 298.15 | As2Fe; _alloy: Fe 0.333333_ | experimental | [1] Ohno 2008; _cites A 1986_ | Table 2, p. 3, row 7; `ORC-OGW6L7AI5J` | | | Lattice b | 3.325 Å | 298.15 | AsFe; _alloy: Fe 0.5_ | experimental | [1] Ohno 2008; _cites A 1986_ | Table 2, p. 3, row 15; `ORC-CU33BMVNUZ` | | | Lattice c | 2.887 Å | | As2Fe; _alloy: Fe 0.333333_ | DFT | [1] Ohno 2008 | Table 2, p. 3, row 10; `ORC-2GLIUTTOY7` | | | Lattice c | 5.963 Å | | AsFe; _alloy: Fe 0.5_ | DFT | [1] Ohno 2008 | Table 2, p. 3, row 20; `ORC-PZO7N26VP6` | | | Lattice c | 6.048 Å | | AsFe; _alloy: Fe 0.5_ | DFT | [1] Ohno 2008 | Table 2, p. 3, row 22; `ORC-TFSDIUPFW3` | | | Lattice c | 5.991 Å | | AsFe; _alloy: Fe 0.5_ | DFT | [1] Ohno 2008 | Table 2, p. 3, row 21; `ORC-ZOLBIR3VDD` | | | Lattice c | 5.883 Å | | AsFe2; _alloy: Fe 0.666667_ | DFT | [1] Ohno 2008 | Table 2, p. 3, row 33; `ORC-4IC3DG6TNZ` | | | Lattice c | 5.741 Å | | AsFe2; _alloy: Fe 0.666667_ | DFT | [1] Ohno 2008 | Table 2, p. 3, row 31; `ORC-6YMUDWPXG5` | | | Lattice c | 5.83 Å | | AsFe2; _alloy: Fe 0.666667_ | DFT | [1] Ohno 2008 | Table 2, p. 3, row 32; `ORC-H5O3N5VTDF` | | | Lattice c | 2.882 Å | 298.15 | As2Fe; _alloy: Fe 0.333333_ | experimental | [1] Ohno 2008; _cites A 1986_ | Table 2, p. 3, row 9; `ORC-I6GOGY7KD4` | | | Lattice c | 6.029 Å | 298.15 | AsFe; _alloy: Fe 0.5_ | experimental | [1] Ohno 2008; _cites A 1986_ | Table 2, p. 3, row 19; `ORC-SIO36NM4KW` | | | Lattice c | 5.985 Å | 298.15 | AsFe2; _alloy: Fe 0.666667_ | experimental | [1] Ohno 2008; _cites A 1986_ | Table 2, p. 3, row 30; `ORC-C37LER37NZ` | | ## Sources Reporting papers the values were read from (a value cited from another work names that work in its row). 1. Munekazu Ohno, Kanji Yoh, Thermodynamic modeling of the system As–Fe combined with first-principles total energy calculations, Journal of Crystal Growth 310, 2751-2759 (2008). [doi:10.1016/j.jcrysgro.2008.02.017](https://doi.org/10.1016/j.jcrysgro.2008.02.017) ## 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-Hulls: binary convex hulls (Materials Project, OQMD, assessed CALPHAD) (version 2026.10), Zenodo (2026). https://doi.org/10.5281/zenodo.23735891 - 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); 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_hulls_2026, author = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon}, title = {{ORCHID-Hulls: binary convex hulls (Materials Project, OQMD, assessed CALPHAD)}}, version = {2026.10}, publisher = {Zenodo}, year = {2026}, doi = {10.5281/zenodo.23735891}, url = {https://doi.org/10.5281/zenodo.23735891} } @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/).