C2S
C2S is a semiconducting carbon-sulfur compound that is thermodynamically unstable and exists in a wide variety of structural configurations.
About C2S
C2S is a carbon-sulfur compound that exhibits semiconducting electronic behavior. Due to its position above the thermodynamic hull, it is considered a metastable or unstable phase, making it a subject of significant interest for researchers studying high-pressure chemistry and exotic bonding environments. Its structural diversity is highlighted by the extensive number of configurations reported across materials databases, reflecting the complex landscape of carbon-sulfur interactions. This compound serves as a critical case study for understanding how non-equilibrium phases can be stabilized or synthesized under specific experimental conditions. Its potential applications remain largely theoretical, focusing on its role in fundamental condensed matter physics and the exploration of novel sulfur-based architectures.
Key Properties
Cross-validated computational properties for C2S, 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 C2S. 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 C2S, 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 (No. 4) | monoclinic | 2.59 | 0.2818 | -9.028 | 1.54 |
| — | — | 0.00 | 2.4374 | 2.364 | — |
| — | — | 0.00 | 2.6572 | 2.584 | — |
| P6/mmm (No. 191) | hexagonal | 0.00 | 3.0961 | 3.088 | — |
| Pmm2 (No. 25) | orthorhombic | 0.58 | 3.1777 | 3.170 | — |
| Pm (No. 6) | monoclinic | 0.36 | 3.3852 | 3.377 | — |
| — | — | 0.00 | 3.6056 | 3.532 | — |
| P1 (No. 1) | triclinic | — | — | — | 2.70 |
| P1 (No. 1) | triclinic | — | — | — | 3.37 |
| P1 (No. 1) | triclinic | — | — | — | 2.99 |
| P1 (No. 1) | triclinic | — | — | — | 3.03 |
| P1 (No. 1) | triclinic | — | — | — | 4.60 |
Applications
Where C2S is used.
Frequently Asked Questions
Common questions about C2S, answered from cross-validated data.
What is C2S?
C2S is a semiconducting carbon-sulfur compound that is thermodynamically unstable and exists in a wide variety of structural configurations.
What is C2S used for?
What is the band gap of C2S?
Is C2S a metal, semiconductor, or insulator?
Is C2S thermodynamically stable?
What is the crystal structure of C2S?
What is the density of C2S?
How many polymorphs of C2S are known?
What elements does C2S contain?
Where does the data for C2S come from?
Related Research
How It Compares
As a unique carbon-sulfur phase, C2S occupies a distinct niche within the broader landscape of chalcogenides, characterized by its inherent thermodynamic instability and complex structural polymorphism compared to more stable, naturally occurring binary compounds.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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