CsS3
CsS3 is a thermodynamically stable semiconducting compound formed from cesium and sulfur.
About CsS3
CsS3 is a semiconducting compound composed of cesium and sulfur. As a thermodynamically stable member of the polysulfide family, it occupies a favorable position on the convex hull, indicating robust structural integrity under standard conditions.
Its existence is supported by extensive structural characterization, with numerous reported configurations across crystallographic databases. This wealth of data highlights its significance in fundamental materials research and the study of alkali metal chalcogenides.
Key Properties
Cross-validated computational properties for CsS3, aggregated across 4 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CsS3. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for CsS3, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| — | — | 1.78 | 0.0000 | -0.767 | — |
| P-1 (No. 2) | triclinic | 1.66 | 0.0000 | -12.958 | 2.98 |
| — | — | 1.17 | 0.0324 | -0.735 | — |
| — | — | 0.00 | 1.0178 | 0.250 | — |
| — | — | 0.00 | 1.2199 | 0.452 | — |
| — | — | 0.00 | 1.2548 | 0.487 | — |
| — | — | 0.00 | 1.2894 | 0.522 | — |
| P-1 (No. 2) | triclinic | — | — | — | 2.73 |
| P1 (No. 1) | triclinic | — | — | — | 1.70 |
| P-1 (No. 2) | triclinic | — | — | — | 2.31 |
| P-1 (No. 2) | triclinic | — | — | — | 2.93 |
| P-1 (No. 2) | triclinic | — | — | — | 2.99 |
Applications
Where CsS3 is used.
Frequently Asked Questions
Common questions about CsS3, answered from cross-validated data.
What is CsS3?
CsS3 is a thermodynamically stable semiconducting compound formed from cesium and sulfur.
What is CsS3 used for?
What is the band gap of CsS3?
Is CsS3 a metal, semiconductor, or insulator?
Is CsS3 thermodynamically stable?
What is the crystal structure of CsS3?
What is the density of CsS3?
How many polymorphs of CsS3 are known?
What elements does CsS3 contain?
Where does the data for CsS3 come from?
How It Compares
As a distinct cesium-based polysulfide, CsS3 represents a key point in the phase space of alkali metal-sulfur systems, serving as a foundational example of stable stoichiometry within this chemical class.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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