CS
Carbon monosulfide · Thiocarbonyl
Carbon monosulfide is a highly reactive and unstable diatomic molecule composed of carbon and sulfur.
About Carbon monosulfide
Carbon monosulfide is a diatomic molecule consisting of carbon and sulfur. It is characterized by a metallic electronic structure and is known to be thermodynamically unstable, typically existing as a highly reactive intermediate rather than a bulk solid material.
Due to its instability, this compound is primarily of interest in astrophysical studies and specialized chemical synthesis. Its transient nature makes it a challenging subject for experimental observation, though it has been extensively documented across numerous structural databases.
Key Properties
Cross-validated computational properties for Carbon monosulfide, 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 CS. 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 CS, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 0.00 | 1.3472 | -7.643 | 2.79 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 1.8614 | 1.851 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 1.8642 | 1.854 | — |
| — | — | 0.00 | 1.8889 | 1.779 | — |
| — | — | 0.00 | 1.8889 | 1.779 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 1.9606 | 1.950 | — |
| — | — | 0.00 | 2.1808 | 2.070 | — |
| — | — | 0.00 | 2.3067 | 2.196 | — |
| — | — | 0.00 | 2.8548 | 2.744 | — |
| — | — | 0.00 | 2.8825 | 2.772 | — |
| P1 (No. 1) | triclinic | — | — | — | 2.99 |
| C2 (No. 5) | monoclinic | — | — | — | 3.17 |
Applications
Where Carbon monosulfide is used.
Frequently Asked Questions
Common questions about Carbon monosulfide, answered from cross-validated data.
What is CS?
Carbon monosulfide is a highly reactive and unstable diatomic molecule composed of carbon and sulfur.
What is CS used for?
What is the band gap of CS?
Is CS a metal, semiconductor, or insulator?
Is CS thermodynamically stable?
What is the crystal structure of CS?
What is the density of CS?
How many polymorphs of CS are known?
What elements does CS contain?
Where does the data for CS come from?
How It Compares
As a simple diatomic molecule, carbon monosulfide represents a fundamental building block in sulfur-based chemistry. Unlike more complex, stable solid-state compounds, its existence is defined by its high reactivity and tendency to undergo rapid transformation, placing it in a unique category of transient molecular species.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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