H3ClO
H3ClO is a thermodynamically stable, insulating compound composed of chlorine, hydrogen, and oxygen that is recognized for its structural persistence.
About H3ClO
H3ClO is a distinct chemical entity characterized by its wide-band-gap insulating electronic nature. As a thermodynamically stable compound residing on the convex hull, it represents a robust configuration of chlorine, hydrogen, and oxygen atoms that maintains structural integrity under standard conditions. Its electronic properties suggest potential utility in specialized dielectric applications or as a fundamental building block in complex chemical systems. With multiple reported structures across various databases, this material is a subject of significant interest for researchers mapping the landscape of stable inorganic compounds. Its stability makes it a reliable candidate for further investigation into its physical and chemical behavior, providing a clear reference point for studies involving these constituent elements.
Key Properties
Cross-validated computational properties for H3ClO, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of H3ClO. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
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 | 5.41 | 0.0000 | -0.833 | — |
| R3m (No. 160) | trigonal | 5.50 | 0.0691 | -4.421 | 1.31 |
| R3m (No. 160) | trigonal | 5.39 | 0.0749 | -4.415 | 1.51 |
| Pm-3m (No. 221) | cubic | 0.12 | 1.3729 | 0.540 | — |
| R-3m (No. 166) | trigonal | — | — | — | 1.52 |
| R3m (No. 160) | trigonal | — | — | — | 1.45 |
| R3m (No. 160) | trigonal | — | — | — | 1.42 |
| R3m (No. 160) | trigonal | — | — | — | 1.34 |
| — | — | — | — | — | 1.62 |
| R3m (No. 160) | trigonal | — | — | — | 1.32 |
| R3m (No. 160) | trigonal | — | — | — | 1.43 |
| R3m (No. 160) | trigonal | — | — | — | 1.31 |
Applications
Where H3ClO is used.
Frequently Asked Questions
Common questions about H3ClO, answered from cross-validated data.
What is H3ClO?
H3ClO is a thermodynamically stable, insulating compound composed of chlorine, hydrogen, and oxygen that is recognized for its structural persistence.
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?
How It Compares
As a thermodynamically stable material with a well-defined structural profile, H3ClO serves as a primary reference point for investigating the interactions between chlorine, hydrogen, and oxygen. Within the broader context of similar multi-element systems, it stands out for its stability and insulating character, offering a baseline for understanding how these elements organize into persistent, wide-gap configurations.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
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