ClO3
ClO3 is a thermodynamically stable semiconducting compound composed of chlorine and oxygen atoms.
About ClO3
ClO3 is a distinct inorganic compound composed of chlorine and oxygen. It exhibits semiconducting electronic behavior and maintains a thermodynamically stable state, positioning it as a significant subject for structural analysis within its chemical system.
This material is characterized by a high degree of structural diversity, with numerous reported configurations documented across research databases. Its stability and electronic profile make it an intriguing candidate for investigating fundamental interactions between halogens and oxygen.
Key Properties
Cross-validated computational properties for ClO3, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of ClO3. 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 ClO3, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 1.21 | 0.0000 | -4.512 | 2.43 |
| — | — | 1.41 | 0.0106 | -0.185 | — |
| Cc (No. 9) | monoclinic | 1.22 | 0.2331 | 0.224 | — |
| Cc (No. 9) | monoclinic | 0.00 | 0.4344 | -4.078 | 1.74 |
| P1 (No. 1) | triclinic | 0.00 | 0.5155 | 0.507 | — |
| — | — | 0.00 | 1.3394 | 1.144 | — |
| — | — | 0.00 | 1.5140 | 1.318 | — |
| — | — | 0.00 | 1.8615 | 1.666 | — |
| — | — | 0.00 | 2.0219 | 1.826 | — |
| C2 (No. 5) | monoclinic | — | — | — | 4.76 |
| P-1 (No. 2) | triclinic | — | — | — | 4.52 |
| P-1 (No. 2) | triclinic | — | — | — | 2.96 |
Frequently Asked Questions
Common questions about ClO3, answered from cross-validated data.
What is ClO3?
ClO3 is a thermodynamically stable semiconducting compound composed of chlorine and oxygen atoms.
What is the band gap of ClO3?
Is ClO3 a metal, semiconductor, or insulator?
Is ClO3 thermodynamically stable?
What is the crystal structure of ClO3?
What is the density of ClO3?
How many polymorphs of ClO3 are known?
What elements does ClO3 contain?
Where does the data for ClO3 come from?
How It Compares
As a unique entry in its chemical group, ClO3 serves as a foundational reference point for understanding the phase stability and electronic properties of chlorine-oxygen systems. Its position on the convex hull highlights its importance as a stable baseline for future comparative studies of related halogen oxides.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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