C2S3
C2S3 is an unstable, semiconducting compound composed of carbon and sulfur that is primarily studied for its complex structural variations.
About C2S3
C2S3 is a carbon-sulfur compound that exhibits semiconducting electronic behavior. Given its status as a material residing above the thermodynamic hull, it is considered a metastable or unstable phase that presents significant challenges for experimental synthesis and long-term stabilization.
Despite its instability, the compound is notable for its structural diversity, with numerous distinct configurations reported across computational databases. Research into this material is primarily driven by the fundamental interest in carbon-sulfur bonding motifs and the theoretical exploration of high-energy density phases.
Key Properties
Cross-validated computational properties for C2S3, 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 C2S3. 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 C2S3, 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 | 1.73 | 0.2439 | -8.555 | 1.78 |
| P21/c (No. 14) | monoclinic | 1.88 | 0.2748 | -8.524 | 1.80 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.45 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.78 |
| R3m (No. 160) | Trigonal | — | — | — | 3.37 |
| C2 (No. 5) | Monoclinic | — | — | — | 4.34 |
| No. 0 | unknown | — | — | — | 0.52 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.55 |
| No. 0 | unknown | — | — | — | 0.51 |
| P1 (No. 1) | Triclinic | — | — | — | 2.58 |
| C2 (No. 5) | Monoclinic | — | — | — | 3.30 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.16 |
Frequently Asked Questions
Common questions about C2S3, answered from cross-validated data.
What is C2S3?
C2S3 is an unstable, semiconducting compound composed of carbon and sulfur that is primarily studied for its complex structural variations.
What is the band gap of C2S3?
Is C2S3 a metal, semiconductor, or insulator?
Is C2S3 thermodynamically stable?
What is the crystal structure of C2S3?
What is the density of C2S3?
How many polymorphs of C2S3 are known?
What elements does C2S3 contain?
Where does the data for C2S3 come from?
How It Compares
As an unclassified material with no direct structural siblings in this context, C2S3 represents a unique case study in the exploration of metastable carbon-sulfur systems. Its existence within the database highlights the broader effort to map the theoretical landscape of compounds that exist outside of standard thermodynamic equilibrium.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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