CCl3
This chemical species is a radical intermediate often formed during the decomposition of chlorinated hydrocarbons. It is highly reactive and typically exists only as a transient state in chemical reactions rather than as a stable bulk material.
CCl
Overview
Key Properties
Cross-validated computational properties for CCl3, 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.
1.75–4.71 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
15
3 databases, 10 space groups
Crystallography
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 | 4.71 | 0.0003 | -7.256 | 2.08 |
| Fmm2 (No. 42) | orthorhombic | 1.75 | 0.1331 | -7.123 | 1.56 |
| Fmmm (No. 69) | — | — | — | — | — |
| Pm (No. 6) | Monoclinic | — | — | — | 4.39 |
| Pm (No. 6) | Monoclinic | — | — | — | 2.23 |
| Pmc21 (No. 26) | Orthorhombic | — | — | — | 1.90 |
| Pm (No. 6) | Monoclinic | — | — | — | 2.92 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.57 |
| Pbam (No. 55) | Orthorhombic | — | — | — | 4.15 |
| Pbam (No. 55) | Orthorhombic | — | — | — | 2.52 |
| P21 (No. 4) | Monoclinic | — | — | — | 4.20 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.28 |
Uses
Applications
Where CCl3 is used.
Chemical researchAtmospheric chemistry studies
Reference
Frequently Asked Questions
Common questions about CCl3, answered from cross-validated data.
What is CCl3?
This chemical species is a radical intermediate often formed during the decomposition of chlorinated hydrocarbons. It is highly reactive and typically exists only as a transient state in chemical reactions rather than as a stable bulk material.
More questions
What is CCl3 used for?
CCl3 is used in chemical research and atmospheric chemistry studies.
What is the band gap of CCl3?
CCl3 has a DFT-computed band gap of 1.75–4.71 eV across 15 reported structures.
Is CCl3 a metal, semiconductor, or insulator?
With a wide band gap up to 4.71 eV it is an insulator / wide-band-gap material.
Is CCl3 thermodynamically stable?
Yes — CCl3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of CCl3?
The lowest-energy reported polymorph of CCl3 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of CCl3?
The computed density of the ground-state structure of CCl3 is 2.08 g/cm³.
How many polymorphs of CCl3 are known?
15 structures of CCl3 are reported across 3 databases, spanning 10 distinct space groups.
What elements does CCl3 contain?
CCl3 contains C and Cl (2 elements).
Where does the data for CCl3 come from?
CCl3 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
Analyze CCl3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →