CS3
Carbon trisulfide is an unstable, semiconducting binary compound consisting of carbon and sulfur atoms.
About CS3
Carbon trisulfide is an intriguing binary compound composed of carbon and sulfur. As a semiconducting material, it represents a specialized niche in carbon-sulfur chemistry, drawing interest from researchers exploring non-traditional bonding environments in chalcogenide systems.
Due to its position above the thermodynamic hull, this compound is considered metastable or unstable under ambient conditions. Its existence in numerous reported structures suggests a complex energy landscape that continues to be a subject of computational investigation.
Key Properties
Cross-validated computational properties for CS3, aggregated across 3 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 CS3. 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 CS3, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.12 | 0.6585 | -7.854 | 1.57 |
| — | — | 0.00 | 1.4725 | 1.307 | — |
| — | — | 0.00 | 1.5717 | 1.406 | — |
| — | — | 0.00 | 2.0489 | 1.883 | — |
| — | — | 0.00 | 2.2412 | 2.076 | — |
| Cm (No. 8) | monoclinic | — | — | — | 2.76 |
| P1 (No. 1) | triclinic | — | — | — | 2.03 |
| P-1 (No. 2) | triclinic | — | — | — | 2.53 |
| P21 (No. 4) | monoclinic | — | — | — | 2.56 |
| Pm (No. 6) | monoclinic | — | — | — | 3.12 |
| Pm (No. 6) | monoclinic | — | — | — | 3.01 |
| Cm (No. 8) | monoclinic | — | — | — | 4.50 |
Frequently Asked Questions
Common questions about CS3, answered from cross-validated data.
What is CS3?
Carbon trisulfide is an unstable, semiconducting binary compound consisting of carbon and sulfur atoms.
What is the band gap of CS3?
Is CS3 a metal, semiconductor, or insulator?
Is CS3 thermodynamically stable?
What is the crystal structure of CS3?
What is the density of CS3?
How many polymorphs of CS3 are known?
What elements does CS3 contain?
Where does the data for CS3 come from?
How It Compares
As a unique binary carbon-sulfur phase, this compound serves as a distinct point of study within the broader landscape of carbon-based chalcogenides, highlighting the challenges of synthesizing and stabilizing high-sulfur-content carbon materials.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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