C3Cl2O
C3Cl2O is a semiconducting carbon-chlorine-oxygen compound that exhibits metastable characteristics.
About C3Cl2O
C3Cl2O is a complex carbon-based compound containing chlorine and oxygen. As a semiconducting material, it represents a unique arrangement of these elements that has been identified in multiple structural configurations within materials databases.
Due to its position relative to the thermodynamic stability hull, this compound is considered metastable or unstable under standard conditions. Its electronic properties make it a subject of interest for researchers studying the intersection of organic and inorganic chemistry in synthetic material design.
Key Properties
Cross-validated computational properties for C3Cl2O, 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 C3Cl2O. 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 C3Cl2O, 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 | 1.23 | 0.1522 | -0.179 | — |
| P21/c (No. 14) | monoclinic | 1.46 | 0.4145 | -6.351 | 1.77 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.00 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.04 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.04 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.03 |
Frequently Asked Questions
Common questions about C3Cl2O, answered from cross-validated data.
What is C3Cl2O?
C3Cl2O is a semiconducting carbon-chlorine-oxygen compound that exhibits metastable characteristics.
What is the band gap of C3Cl2O?
Is C3Cl2O a metal, semiconductor, or insulator?
Is C3Cl2O thermodynamically stable?
What is the crystal structure of C3Cl2O?
How many polymorphs of C3Cl2O are known?
What elements does C3Cl2O contain?
Where does the data for C3Cl2O come from?
How It Compares
As a specialized compound, C3Cl2O occupies a distinct niche in materials science. Without direct structural siblings in its immediate class, it serves as an important reference point for understanding the limits of stability and electronic behavior in highly chlorinated carbon frameworks.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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