C2NCl
This compound is a nitrogen-containing carbon chloride species often studied in the context of high-energy materials and synthetic chemistry. It serves as a precursor or intermediate in the development of specialized organic and inorganic chemical frameworks.
Key Properties
Cross-validated computational properties for C2NCl, 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.
Reported Structures
Lowest-energy structures reported for C2NCl, 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. |
|---|---|---|---|---|---|
| Ibam (No. 72) | orthorhombic | 1.52 | 1.6562 | -7.190 | 1.05 |
| Ibam (No. 72) | orthorhombic | 0.00 | 1.8459 | -7.000 | 1.21 |
| No. 0 | unknown | — | — | — | 0.48 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.49 |
| No. 0 | unknown | — | — | — | 0.16 |
| P1 (No. 1) | Triclinic | — | — | — | 2.64 |
| P1 (No. 1) | Triclinic | — | — | — | 2.63 |
| No. 0 | unknown | — | — | — | 0.17 |
| No. 0 | unknown | — | — | — | 0.17 |
| No. 0 | unknown | — | — | — | 0.50 |
Applications
Where C2NCl is used.
Frequently Asked Questions
Common questions about C2NCl, answered from cross-validated data.
What is C2NCl?
This compound is a nitrogen-containing carbon chloride species often studied in the context of high-energy materials and synthetic chemistry. It serves as a precursor or intermediate in the development of specialized organic and inorganic chemical frameworks.
What is C2NCl used for?
What is the band gap of C2NCl?
Is C2NCl a metal, semiconductor, or insulator?
Is C2NCl thermodynamically stable?
What is the crystal structure of C2NCl?
What is the density of C2NCl?
How many polymorphs of C2NCl are known?
What elements does C2NCl contain?
Where does the data for C2NCl come from?
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- mpaloe — Data from mpaloe.
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