CCl
CCl is an unstable, semiconducting carbon-chlorine compound frequently studied in computational materials science.
About CCl
CCl is a carbon-chlorine compound that exhibits semiconducting electronic behavior. Despite its unique composition, it is characterized by thermodynamic instability, as it sits above the hull in energy landscapes. Its existence is documented through a significant number of reported structures across various databases, highlighting its role as a subject of intense computational investigation. The material serves as a point of interest for researchers exploring the synthesis and stability limits of halogenated carbon structures. Its electronic profile suggests potential utility in specialized electronic applications where unconventional semiconductor materials are required.
Key Properties
Cross-validated computational properties for CCl, 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 CCl. 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 CCl, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 2.11 | 0.1870 | -5.754 | 1.92 |
| P4/nmm (No. 129) | tetragonal | 0.00 | 2.1863 | 2.185 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 2.5810 | 2.579 | — |
| — | — | 0.00 | 2.8628 | 2.584 | — |
| — | — | 0.00 | 2.8629 | 2.584 | — |
| — | — | 0.00 | 2.9918 | 2.713 | — |
| — | — | 0.00 | 3.0004 | 2.721 | — |
| — | — | 0.00 | 3.1990 | 2.920 | — |
| — | — | 0.00 | 3.2143 | 2.935 | — |
| P1 (No. 1) | triclinic | — | — | — | 2.66 |
| P1 (No. 1) | triclinic | — | — | — | 2.00 |
| P1 (No. 1) | triclinic | — | — | — | 2.72 |
Applications
Where CCl is used.
Patent Landscape
1 patent reference CCl or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 4009215 | Preparation of CCl.sub.3 F and CCl.sub.2 F.sub.2 from fluorspar and CCl.sub . | — | — |
Frequently Asked Questions
Common questions about CCl, answered from cross-validated data.
What is CCl?
CCl is an unstable, semiconducting carbon-chlorine compound frequently studied in computational materials science.
What is CCl used for?
What is the band gap of CCl?
Is CCl a metal, semiconductor, or insulator?
Is CCl thermodynamically stable?
What is the crystal structure of CCl?
What is the density of CCl?
How many polymorphs of CCl are known?
What elements does CCl contain?
Where does the data for CCl come from?
How It Compares
As a member of the carbon-chlorine system, CCl represents a complex phase that challenges conventional synthetic pathways. Unlike more stable carbon allotropes, its position above the hull indicates that it is a metastable or unstable phase, making it a critical case study for understanding the constraints of chemical bonding in halogenated carbon frameworks.
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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