C6I2N2
C6I2N2 is a semiconducting material composed of carbon, iodine, and nitrogen that exhibits metastable thermodynamic characteristics.
About C6I2N2
C6I2N2 is a complex organic-inorganic hybrid material characterized by its semiconducting electronic nature. Its composition, involving carbon, iodine, and nitrogen, suggests a unique molecular arrangement that distinguishes it from simpler binary systems. Due to its position relative to the thermodynamic ground state, this compound is considered metastable. It represents an intriguing subject for synthetic chemistry and materials research, where understanding its structural behavior is essential for potential functional applications.
Key Properties
Cross-validated computational properties for C6I2N2, 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 C6I2N2, 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/m (No. 11) | monoclinic | 1.95 | 1.6965 | -5.880 | 1.80 |
| P21/m (No. 11) | monoclinic | 1.94 | 1.8045 | -5.772 | 2.16 |
| No. 0 | unknown | — | — | — | 0.26 |
| — | — | — | — | — | 2.39 |
Frequently Asked Questions
Common questions about C6I2N2, answered from cross-validated data.
What is C6I2N2?
C6I2N2 is a semiconducting material composed of carbon, iodine, and nitrogen that exhibits metastable thermodynamic characteristics.
What is the band gap of C6I2N2?
Is C6I2N2 a metal, semiconductor, or insulator?
Is C6I2N2 thermodynamically stable?
What is the crystal structure of C6I2N2?
What is the density of C6I2N2?
How many polymorphs of C6I2N2 are known?
What elements does C6I2N2 contain?
Where does the data for C6I2N2 come from?
How It Compares
As a unique compound within its chemical space, C6I2N2 serves as a specialized example of carbon-based semiconducting materials, providing a distinct structural framework that differs from more conventional, highly stable carbon-nitrogen or carbon-iodine compounds.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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