H8C3N2O
H8C3N2O is a metastable organic compound that functions as a wide-band-gap insulator.
About H8C3N2O
H8C3N2O is a complex organic molecule that exhibits wide-band-gap insulating behavior. Its structural diversity is highlighted by its presence in multiple reported configurations across various databases, reflecting its intricate molecular arrangement.
As a metastable species, this compound represents a unique chemical state that is of significant interest for fundamental research into organic structural stability. Its specific electronic profile makes it a subject of interest for understanding insulating organic frameworks.
Key Properties
Cross-validated computational properties for H8C3N2O, aggregated across 4 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 H8C3N2O, 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. |
|---|---|---|---|---|---|
| Fdd2 (No. 43) | orthorhombic | 3.41 | 0.0742 | -5.905 | 1.13 |
| P21/c (No. 14) | monoclinic | 4.79 | 0.0942 | -5.885 | 1.22 |
| Fdd2 (No. 43) | orthorhombic | 1.96 | 0.3382 | -5.641 | 1.84 |
| Fdd2 (No. 43) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.29 |
| P21/c (No. 14) | — | — | — | — | — |
| Fdd2 (No. 43) | Orthorhombic | — | — | — | 1.15 |
| Fdd2 (No. 43) | Orthorhombic | — | — | — | 1.13 |
| Fdd2 (No. 43) | Orthorhombic | — | — | — | 1.14 |
Frequently Asked Questions
Common questions about H8C3N2O, answered from cross-validated data.
What is H8C3N2O?
H8C3N2O is a metastable organic compound that functions as a wide-band-gap insulator.
What is the band gap of H8C3N2O?
Is H8C3N2O a metal, semiconductor, or insulator?
Is H8C3N2O thermodynamically stable?
What is the crystal structure of H8C3N2O?
What is the density of H8C3N2O?
How many polymorphs of H8C3N2O are known?
What elements does H8C3N2O contain?
Where does the data for H8C3N2O come from?
How It Compares
As a standalone entry in this context, H8C3N2O serves as a representative example of metastable organic materials that possess wide-gap insulating characteristics, providing a baseline for future studies into similar carbon-based molecular systems.
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).
- mpaloe — Data from mpaloe.
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