C2SeN2
C2SeN2 is an insulating, metastable compound composed of carbon, nitrogen, and selenium atoms.
About C2SeN2
C2SeN2 is a carbon-nitrogen-selenium compound characterized by its wide-band-gap insulating electronic nature. As a material that sits above the thermodynamic hull, it is considered metastable or unstable, presenting unique challenges for synthesis and characterization within materials science research.
Despite its instability, the compound is of interest for fundamental studies regarding the bonding behaviors of chalcogen-containing nitriles. Its structural complexity is evidenced by multiple reported configurations, making it a subject of interest for computational modeling and theoretical investigation into high-energy density materials.
Key Properties
Cross-validated computational properties for C2SeN2, 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 C2SeN2, 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. |
|---|---|---|---|---|---|
| Pbca (No. 61) | orthorhombic | 3.37 | 0.4507 | -10.042 | 2.19 |
| Cmce (No. 64) | orthorhombic | 3.43 | 0.4562 | -10.036 | 1.88 |
| Pbca (No. 61) | — | — | — | — | — |
| Pbca (No. 61) | orthorhombic | — | — | — | 0.29 |
| Cmce (No. 64) | — | — | — | — | — |
Frequently Asked Questions
Common questions about C2SeN2, answered from cross-validated data.
What is C2SeN2?
C2SeN2 is an insulating, metastable compound composed of carbon, nitrogen, and selenium atoms.
What is the band gap of C2SeN2?
Is C2SeN2 a metal, semiconductor, or insulator?
Is C2SeN2 thermodynamically stable?
What is the crystal structure of C2SeN2?
What is the density of C2SeN2?
How many polymorphs of C2SeN2 are known?
What elements does C2SeN2 contain?
Where does the data for C2SeN2 come from?
How It Compares
As a singular entry in this specific chemical space, C2SeN2 serves as a reference point for understanding the limitations of stability in selenium-carbon-nitrogen frameworks, highlighting the synthetic difficulty inherent in these types of insulating molecular solids.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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