H6C2SeO
H6C2SeO is an insulating molecular compound containing carbon, hydrogen, selenium, and oxygen that is currently under study for its thermodynamic properties.
About H6C2SeO
H6C2SeO is a complex molecular compound containing carbon, hydrogen, selenium, and oxygen. As a wide-band-gap insulator, it exhibits electronic properties typical of materials that do not readily conduct electricity under standard conditions.
This compound is currently identified as being above the thermodynamic hull, suggesting it may be metastable or difficult to synthesize in a laboratory environment. Its structural data remains limited, reflecting its status as a niche subject of ongoing computational investigation.
Key Properties
Cross-validated computational properties for H6C2SeO, 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 H6C2SeO, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 3.96 | 0.2104 | -5.027 | 1.69 |
| P-1 (No. 2) | — | — | — | — | — |
| P-1 (No. 2) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.03 |
Frequently Asked Questions
Common questions about H6C2SeO, answered from cross-validated data.
What is H6C2SeO?
H6C2SeO is an insulating molecular compound containing carbon, hydrogen, selenium, and oxygen that is currently under study for its thermodynamic properties.
What is the band gap of H6C2SeO?
Is H6C2SeO a metal, semiconductor, or insulator?
Is H6C2SeO thermodynamically stable?
What is the crystal structure of H6C2SeO?
What is the density of H6C2SeO?
How many polymorphs of H6C2SeO are known?
What elements does H6C2SeO contain?
Where does the data for H6C2SeO come from?
How It Compares
As a unique molecular entity, H6C2SeO represents a specialized case within the broader landscape of selenium-bearing organic compounds, serving as a focal point for understanding the stability limits of such complex chemical architectures.
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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