CaClO
CaClO is a semiconducting, metastable inorganic compound composed of calcium, chlorine, and oxygen.
About CaClO
CaClO is a complex inorganic compound composed of calcium, chlorine, and oxygen. It exhibits semiconducting electronic behavior, making it a subject of interest for researchers investigating specialized electronic materials.
Because this material is found above the thermodynamic hull, it is considered metastable. Despite its inherent instability, it has been documented in multiple structural databases, reflecting significant interest in its potential synthesis and phase behavior.
Key Properties
Cross-validated computational properties for CaClO, 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 CaClO. 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 CaClO, 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. |
|---|---|---|---|---|---|
| P63mc (No. 186) | hexagonal | 0.54 | 0.3298 | -2.051 | — |
| P63mc (No. 186) | hexagonal | 0.70 | 0.4719 | -5.032 | 2.36 |
| P2/m (No. 10) | monoclinic | — | — | — | 1.28 |
| Pmma (No. 51) | orthorhombic | — | — | — | 1.55 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 2.63 |
| Pmma (No. 51) | orthorhombic | — | — | — | 1.66 |
Frequently Asked Questions
Common questions about CaClO, answered from cross-validated data.
What is CaClO?
CaClO is a semiconducting, metastable inorganic compound composed of calcium, chlorine, and oxygen.
What is the band gap of CaClO?
Is CaClO a metal, semiconductor, or insulator?
Is CaClO thermodynamically stable?
What is the crystal structure of CaClO?
How many polymorphs of CaClO are known?
What elements does CaClO contain?
Where does the data for CaClO come from?
How It Compares
As a unique inorganic phase, CaClO represents a distinct research target within the broader landscape of calcium-based oxyhalides, serving as a case study for materials that exist in metastable 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
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