CCl3
CCl3 is a stable, wide-band-gap insulating compound composed of carbon and chlorine that is frequently studied for its structural diversity.
About CCl3
CCl3 is a chemically significant carbon-chlorine compound that exists as a thermodynamically stable phase on the convex hull. Its electronic character is defined by a wide band gap, classifying it as an insulating material with distinct structural versatility.
With numerous reported structures across multiple databases, this compound serves as a foundational building block in synthetic chemistry. Its stability and insulating nature make it an essential subject for understanding carbon-halogen bonding environments and molecular assembly.
Key Properties
Cross-validated computational properties for CCl3, 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 CCl3. 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 CCl3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 5.06 | 0.0189 | -4.277 | 2.08 |
| Fmmm (No. 69) | orthorhombic | 1.82 | 0.0364 | 0.036 | — |
| Fmm2 (No. 42) | orthorhombic | 1.98 | 0.1333 | -4.163 | 1.56 |
| — | — | 0.00 | 1.3349 | 0.916 | — |
| — | — | 0.00 | 1.8830 | 1.464 | — |
| — | — | 0.00 | 2.2146 | 1.796 | — |
| — | — | 0.00 | 2.3486 | 1.930 | — |
| P1 (No. 1) | triclinic | — | — | — | 2.60 |
| Pnma (No. 62) | orthorhombic | — | — | — | 2.22 |
| P-1 (No. 2) | triclinic | — | — | — | 4.52 |
| Pm (No. 6) | monoclinic | — | — | — | 2.23 |
| Pm (No. 6) | monoclinic | — | — | — | 4.39 |
Applications
Where CCl3 is used.
Patent Landscape
1 patent reference CCl3 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 CCl3, answered from cross-validated data.
What is CCl3?
CCl3 is a stable, wide-band-gap insulating compound composed of carbon and chlorine that is frequently studied for its structural diversity.
What is CCl3 used for?
What is the band gap of CCl3?
Is CCl3 a metal, semiconductor, or insulator?
Is CCl3 thermodynamically stable?
What is the crystal structure of CCl3?
What is the density of CCl3?
How many polymorphs of CCl3 are known?
What elements does CCl3 contain?
Where does the data for CCl3 come from?
How It Compares
As a unique carbon-chlorine species, CCl3 occupies a distinct position in the landscape of halogenated carbon compounds, serving as a critical reference point for structural stability and electronic insulating behavior within its chemical family.
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.
- 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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