CSe2
Carbon diselenide · CSe2
Carbon diselenide is a semiconducting, metastable carbon-selenium compound frequently utilized as a versatile building block in chemical synthesis.
About Carbon diselenide
Carbon diselenide is a semiconducting material characterized by its notable structural diversity, with dozens of reported configurations across various databases. Its chemical nature makes it a subject of interest for researchers investigating chalcogen-based compounds and their electronic behaviors. Due to its position relative to the thermodynamic ground state, this compound is considered metastable. This instability is a key factor in its chemical reactivity and the specific conditions required for its synthesis and handling in laboratory environments.
Key Properties
Cross-validated computational properties for Carbon diselenide, aggregated across 5 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 CSe2. 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 CSe2, 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 | 2.35 | 0.3577 | -12.499 | 2.79 |
| — | — | 2.48 | 0.6637 | 0.664 | — |
| Cmce (No. 64) | orthorhombic | 1.80 | 0.6961 | 0.695 | — |
| C2/m (No. 12) | monoclinic | 1.81 | 0.7220 | 0.721 | — |
| — | — | 0.00 | 1.1435 | 1.143 | — |
| — | — | 0.00 | 1.3434 | 1.343 | — |
| — | — | 0.00 | 1.3509 | 1.351 | — |
| — | — | 0.00 | 1.4688 | 1.469 | — |
| — | — | 0.00 | 1.5721 | 1.572 | — |
| — | — | 0.00 | 1.5965 | 1.597 | — |
| — | — | 0.00 | 2.6199 | 2.620 | — |
| P-1 (No. 2) | triclinic | — | — | — | 4.62 |
Applications
Where Carbon diselenide is used.
Frequently Asked Questions
Common questions about Carbon diselenide, answered from cross-validated data.
What is CSe2?
Carbon diselenide is a semiconducting, metastable carbon-selenium compound frequently utilized as a versatile building block in chemical synthesis.
What is CSe2 used for?
What is the band gap of CSe2?
Is CSe2 a metal, semiconductor, or insulator?
Is CSe2 thermodynamically stable?
What is the crystal structure of CSe2?
What is the density of CSe2?
How many polymorphs of CSe2 are known?
What elements does CSe2 contain?
Where does the data for CSe2 come from?
How It Compares
As a unique chalcogenide, carbon diselenide represents a specialized case within the broader landscape of carbon-based semiconductors, often serving as a precursor or reagent in organic synthesis where its high reactivity is leveraged for building complex molecular architectures.
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.
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
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