S–Se system

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 · CSV · interactive explorer · interactive phase diagram · phases (6) · papers (bibliography) · Markdown

Accepted values by evidence class
Evidence class	Values
experimental	1
DFT	13

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.

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	`69fc3205ab133df26feeb5e181d219ea07fb4c0818bac6b1455f118c2441b6ac`	viewer · TDB · JSON

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 · OQMD DFT hull

Other properties

Crystal structure (6)

Crystal structure, S–Se system
Property	Value	T (K)	Phases / composition	Class	Source	Location
volume printed: Volume	23.66 Å3/atom	0	α′-S alloy: Se 0	DFT	[1] Guan 2017	Table 1, p. 5, row 11 report
volume printed: Volume	27.49 Å3/atom	0	α′-S alloy: Se 0	DFT	[1] Guan 2017	Table 1, p. 5, row 10 report
volume printed: Volume	27.81 Å3/atom	0	β1-S alloy: Se 0	DFT	[1] Guan 2017	Table 1, p. 5, row 5 report
volume printed: Volume	25.5 Å3/atom		β1-S alloy: Se 0	experimental	[1] Guan 2017 cites Lewis 1911 doi	Table 1, p. 5, row 4 report
volume printed: Volume	24.22 Å3/atom	0	β1-S alloy: Se 0	DFT	[1] Guan 2017	Table 1, p. 5, row 6 report
volume printed: Volume	24.35 Å3/atom	0	β2-S alloy: Se 0	DFT	[1] Guan 2017	Table 1, p. 5, row 7 report

Other property (8)

Other property, S–Se system
Property	Value	Phases / composition	Class	Source	Location
bulk modulus printed: B0	10.265 GPa	α′-S alloy: Se 0	DFT	[1] Guan 2017	Table 1, p. 5, row 11 report
bulk modulus printed: B0	6.383 GPa	α′-S alloy: Se 0	DFT	[1] Guan 2017	Table 1, p. 5, row 10 report
bulk modulus printed: B0	7.046 GPa	β1-S alloy: Se 0	DFT	[1] Guan 2017	Table 1, p. 5, row 5 report
bulk modulus printed: B0	10.867 GPa	β1-S alloy: Se 0	DFT	[1] Guan 2017	Table 1, p. 5, row 6 report
bulk modulus printed: B0	10.393 GPa	β2-S alloy: Se 0	DFT	[1] Guan 2017	Table 1, p. 5, row 7 report
deviation from experiment printed: %Error	5.9 %	α-S alloy: Se 0	DFT	[1] Guan 2017	Table 1, p. 5, row 2 report
deviation from experiment printed: %Error	5.7 %	α′-Se alloy: Se 1	DFT	[1] Guan 2017	Table 1, p. 5, row 20 report
deviation from experiment printed: %Error	9.1 %	β1-S alloy: Se 0	DFT	[1] Guan 2017	Table 1, p. 5, row 5 report

Sources

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

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

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). doi:10.5281/zenodo.23735569
R. Arróyave, J. Saal, D. Shin, ORCHID-Diagrams: calculated binary phase diagrams (version 2026.10), Zenodo (2026). doi: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). doi: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). doi: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.

@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}
}