H5C2NO
H5C2NO is a metastable, insulating organic compound characterized by a wide electronic band gap.
About H5C2NO
H5C2NO is a metastable organic compound that exhibits wide-band-gap insulating behavior. Its electronic structure is characterized by a significant energy separation between the valence and conduction bands, which limits its electrical conductivity under standard conditions.
Due to its metastable nature, this compound is of interest in fundamental chemical research where phase stability and structural transitions are examined. It serves as a subject for understanding how small organic molecules organize into various crystalline arrangements.
Key Properties
Cross-validated computational properties for H5C2NO, 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 H5C2NO, 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. |
|---|---|---|---|---|---|
| R3c (No. 161) | trigonal | 4.97 | 0.0580 | -5.972 | 1.09 |
| Cc (No. 9) | monoclinic | 3.16 | 0.2771 | -6.440 | 1.17 |
| P1 (No. 1) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.06 |
| P1 (No. 1) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.31 |
| No. 0 | unknown | — | — | — | 0.13 |
| No. 0 | unknown | — | — | — | 0.07 |
| No. 0 | unknown | — | — | — | 0.30 |
| No. 0 | unknown | — | — | — | 0.15 |
Frequently Asked Questions
Common questions about H5C2NO, answered from cross-validated data.
What is H5C2NO?
H5C2NO is a metastable, insulating organic compound characterized by a wide electronic band gap.
What is the band gap of H5C2NO?
Is H5C2NO a metal, semiconductor, or insulator?
Is H5C2NO thermodynamically stable?
What is the crystal structure of H5C2NO?
What is the density of H5C2NO?
How many polymorphs of H5C2NO are known?
What elements does H5C2NO contain?
Where does the data for H5C2NO come from?
How It Compares
As a standalone entry in this context, H5C2NO represents a specific structural configuration within the diverse field of small organic molecules, serving as a reference point for future studies on similar metastable insulating frameworks.
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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