# S–Se system

> S–Se system: 14 accepted literature values (other property 8, crystal structure 6) and 1 calculated phase diagram(s) from ORCHID, each value with evidence class, source, page and quote.

HTML: https://data.orchid-project.org/systems/S-SE.html · Markdown: https://data.orchid-project.org/systems/S-SE.md

14 accepted literature values from 1 paper(s) (experimental 1, DFT 13); 1 calculated phase diagram(s). 17 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/S-SE.json) · [CSV](https://data.orchid-project.org/systems/S-SE.csv) · [interactive explorer](https://orchid-project.org/data-explorer/#S-SE) · [interactive phase diagram](https://orchid-project.org/phase-diagrams/#S-SE/SSe-17Gua.json) · [phases (6)](https://data.orchid-project.org/phases/pages/S-SE.html) · [papers (bibliography)](https://data.orchid-project.org/bibliography/pages/systems/S-SE.html) · [Markdown](https://data.orchid-project.org/systems/S-SE.md)

Table: Accepted values by evidence class

| Evidence class | Values |
|---|---:|
| experimental | 1 |
| DFT | 13 |

Table: Accepted values by property group

| Property group | Values |
|---|---:|
| crystal structure | 6 |
| other property | 8 |

## Calculated phase diagrams

Binary phase diagrams calculated with pycalphad 0.11.2 from the SGTE binary collection (Hallstedt 2025, CC BY 4.0). Evidence class: model.

Table: Assessments with a calculated phase diagram

| TDB file | Assessment | SHA-256 | Links |
|---|---|---|---|
| SSe-17Gua.tdb | P.-W. Guan, S.-L. Shang, G. Lindwall, T. Anderson, Z.-K. Liu, J. Alloys Compd., 694, 510-21(2017). [doi:10.1016/j.jallcom.2016.10.037](https://doi.org/10.1016/j.jallcom.2016.10.037) | `69fc3205ab133df26feeb5e181d219ea07fb4c0818bac6b1455f118c2441b6ac` | [viewer](https://orchid-project.org/phase-diagrams/#S-SE/SSe-17Gua.json) · [TDB](https://orchid-project.org/data/databases/sgte-binary/SSe-17Gua.tdb) · [JSON](https://data.orchid-project.org/phase-diagrams/sgte/SSe-17Gua.json) |

Table: Calculated three-phase invariants (model, mole fraction of the second component)

| TDB file | T (K) | Phases at the invariant |
|---|---:|---|
| SSe-17Gua.tdb | 433.11 | LIQUID (x(Se) 0.72538) + SSE (x(Se) 0.83001) + HEXAGONAL_A8 (x(Se) 0.90441) |
| SSe-17Gua.tdb | 356.72 | ORTHORHOMBIC_A16 (x(Se) 0.15751) + LIQUID (x(Se) 0.23473) + SSE (x(Se) 0.39186) |

Convex hulls: [Materials Project DFT hull](https://data.orchid-project.org/hulls/dft-mp/S/S-SE.json) · [OQMD DFT hull](https://data.orchid-project.org/hulls/dft-oqmd/S/S-SE.json)

## Other properties

### Crystal structure (6)

Table: Crystal structure, S–Se system

| Property | Value | T (K) | Phases / composition | Class | Source | Location | Quote |
|---|---:|---:|---|---|---|---|---|
| volume; _printed: Volume_ | 23.66 Å3/atom | 0 | α′-S; _alloy: Se 0_ | DFT | [1] Guan 2017 | Table 1, p. 5, row 11; `ORC-BGNWVYPOLW.869ebf` |  |
| volume; _printed: Volume_ | 27.49 Å3/atom | 0 | α′-S; _alloy: Se 0_ | DFT | [1] Guan 2017 | Table 1, p. 5, row 10; `ORC-SGFUAWBMEE.0d4c55` |  |
| volume; _printed: Volume_ | 27.81 Å3/atom | 0 | β1-S; _alloy: Se 0_ | DFT | [1] Guan 2017 | Table 1, p. 5, row 5; `ORC-DO5EFJWTZU.64b3f0` |  |
| volume; _printed: Volume_ | 25.5 Å3/atom |  | β1-S; _alloy: Se 0_ | experimental | [1] Guan 2017; _cites Lewis 1911_ [doi](https://doi.org/10.1021/ja02217a005) | Table 1, p. 5, row 4; `ORC-HCA5AQAUBI` |  |
| volume; _printed: Volume_ | 24.22 Å3/atom | 0 | β1-S; _alloy: Se 0_ | DFT | [1] Guan 2017 | Table 1, p. 5, row 6; `ORC-OKEFSLA7U6.d6a603` |  |
| volume; _printed: Volume_ | 24.35 Å3/atom | 0 | β2-S; _alloy: Se 0_ | DFT | [1] Guan 2017 | Table 1, p. 5, row 7; `ORC-MN6BKEZK2D.e379d3` |  |

### Other property (8)

Table: Other property, S–Se system

| Property | Value | T (K) | Phases / composition | Class | Source | Location | Quote |
|---|---:|---:|---|---|---|---|---|
| bulk modulus; _printed: B0_ | 10.265 GPa | 0 | α′-S; _alloy: Se 0_ | DFT | [1] Guan 2017 | Table 1, p. 5, row 11; `ORC-BGNWVYPOLW.d9e0a9` |  |
| bulk modulus; _printed: B0_ | 6.383 GPa | 0 | α′-S; _alloy: Se 0_ | DFT | [1] Guan 2017 | Table 1, p. 5, row 10; `ORC-SGFUAWBMEE.40c670` |  |
| bulk modulus; _printed: B0_ | 7.046 GPa | 0 | β1-S; _alloy: Se 0_ | DFT | [1] Guan 2017 | Table 1, p. 5, row 5; `ORC-DO5EFJWTZU.be9704` |  |
| bulk modulus; _printed: B0_ | 10.867 GPa | 0 | β1-S; _alloy: Se 0_ | DFT | [1] Guan 2017 | Table 1, p. 5, row 6; `ORC-OKEFSLA7U6.53f64a` |  |
| bulk modulus; _printed: B0_ | 10.393 GPa | 0 | β2-S; _alloy: Se 0_ | DFT | [1] Guan 2017 | Table 1, p. 5, row 7; `ORC-MN6BKEZK2D.d68ee9` |  |
| deviation from experiment; _printed: %Error_ | 5.9 % | 0 | α-S; _alloy: Se 0_ | DFT | [1] Guan 2017 | Table 1, p. 5, row 2; `ORC-OYFHJKS6LN.069d80` |  |
| deviation from experiment; _printed: %Error_ | 5.7 % | 0 | α′-Se; _alloy: Se 1_ | DFT | [1] Guan 2017 | Table 1, p. 5, row 20; `ORC-3643HULYWQ.b08392` |  |
| deviation from experiment; _printed: %Error_ | 9.1 % | 0 | β1-S; _alloy: Se 0_ | DFT | [1] Guan 2017 | Table 1, p. 5, row 5; `ORC-DO5EFJWTZU.3953e4` |  |

## Sources

Reporting papers the values were read from (a value cited from another work names that work in its row).

1. Pin-Wen Guan, Shun-Li Shang, Greta Lindwall, Tim Anderson, Zi-Kui Liu, First-principles calculations and thermodynamic modeling of the S-Se system and implications for chalcogenide alloys, Journal of Alloys and Compounds 694, 510-521 (2017). [doi:10.1016/j.jallcom.2016.10.037](https://doi.org/10.1016/j.jallcom.2016.10.037)

## 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-Diagrams: calculated binary phase diagrams (version 2026.10), Zenodo (2026). https://doi.org/10.5281/zenodo.23735859
- 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); 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; 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).

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_phase_diagrams_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Diagrams: calculated binary phase diagrams}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735859},
  url       = {https://doi.org/10.5281/zenodo.23735859}
}

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