CS2
Carbon disulfide · Carbon bisulfide
Carbon disulfide is a colorless, volatile liquid that is widely used as a chemical building block in industrial synthesis. It serves as an important reagent for producing various sulfur-containing compounds and polymers.
CS
Overview
Key Properties
Cross-validated computational properties for Carbon disulfide, 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.
3.43 eV
Range across DFT structures
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.
0.226 eV/atom
Best (lowest) across sources
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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
43
3 databases, 16 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CS2, 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. |
|---|---|---|---|---|---|
| Cmce (No. 64) | orthorhombic | 3.43 | 0.2258 | -8.446 | 1.18 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.23 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.67 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.82 |
| Cmce (No. 64) | — | — | — | — | — |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.96 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.81 |
| Fmm2 (No. 42) | Orthorhombic | — | — | — | 4.97 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.59 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.09 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.00 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.49 |
Uses
Applications
Where Carbon disulfide is used.
Production of rayonManufacture of cellophaneSynthesis of rubber chemicalsAgricultural fumigantSolvent for fats and resins
Reference
Frequently Asked Questions
Common questions about Carbon disulfide, answered from cross-validated data.
What is CS2?
Carbon disulfide is a colorless, volatile liquid that is widely used as a chemical building block in industrial synthesis. It serves as an important reagent for producing various sulfur-containing compounds and polymers.
More questions
What is CS2 used for?
Carbon disulfide (CS2) is used in production of rayon, manufacture of cellophane, synthesis of rubber chemicals, agricultural fumigant, and solvent for fats and resins.
What is the band gap of CS2?
Carbon disulfide (CS2) has a DFT-computed band gap of 3.43 eV across 43 reported structures.
Is CS2 a metal, semiconductor, or insulator?
With a wide band gap up to 3.43 eV it is an insulator / wide-band-gap material.
Is CS2 thermodynamically stable?
Carbon disulfide (CS2) has a lowest energy above hull of 0.226 eV/atom (above hull).
What is the crystal structure of CS2?
The lowest-energy reported polymorph of Carbon disulfide (CS2) is orthorhombic symmetry, space group Cmce (No. 64).
What is the density of CS2?
The computed density of the ground-state structure of Carbon disulfide (CS2) is 1.18 g/cm³.
How many polymorphs of CS2 are known?
43 structures of CS2 are reported across 3 databases, spanning 16 distinct space groups.
What elements does CS2 contain?
Carbon disulfide (CS2) contains C and S (2 elements).
Where does the data for CS2 come from?
CS2 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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