H3ClO
This chemical species is a transient molecular complex often studied in the context of atmospheric chemistry and theoretical reaction kinetics. It serves primarily as a subject of fundamental research into chemical bonding and molecular interactions rather than as a material for industrial application.
Key Properties
Cross-validated computational properties for H3ClO, 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 H3ClO, 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. |
|---|---|---|---|---|---|
| R3m (No. 160) | trigonal | 5.50 | 0.0000 | -4.544 | 1.31 |
| R3m (No. 160) | trigonal | 5.39 | 0.0058 | -4.538 | 1.51 |
| — | — | — | — | — | 1.62 |
| R3m (No. 160) | Trigonal | — | — | — | 1.31 |
| R3m (No. 160) | Trigonal | — | — | — | 1.34 |
| R3m (No. 160) | Trigonal | — | — | — | 1.32 |
| R3m (No. 160) | Trigonal | — | — | — | 1.45 |
| R3m (No. 160) | — | — | — | — | — |
| R3m (No. 160) | Trigonal | — | — | — | 1.42 |
| R3m (No. 160) | Trigonal | — | — | — | 1.43 |
| Pm-3m (No. 221) | — | — | — | — | — |
Applications
Where H3ClO is used.
Frequently Asked Questions
Common questions about H3ClO, answered from cross-validated data.
What is H3ClO?
This chemical species is a transient molecular complex often studied in the context of atmospheric chemistry and theoretical reaction kinetics. It serves primarily as a subject of fundamental research into chemical bonding and molecular interactions rather than as a material for industrial application.
What is H3ClO used for?
What is the band gap of H3ClO?
Is H3ClO a metal, semiconductor, or insulator?
Is H3ClO thermodynamically stable?
What is the crystal structure of H3ClO?
What is the density of H3ClO?
How many polymorphs of H3ClO are known?
What elements does H3ClO contain?
Where does the data for H3ClO come from?
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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