Ca4Cl6O
Ca4Cl6O is a stable, insulating calcium-based compound characterized by its unique combination of chlorine and oxygen elements.
About Ca4Cl6O
Ca4Cl6O is a thermodynamically stable inorganic compound composed of calcium, chlorine, and oxygen. As a wide-gap insulator, it exhibits significant electronic resistance, making it an interesting subject for fundamental research into complex halide-oxide systems.
Its position on the convex hull suggests a highly stable atomic arrangement, which is critical for understanding phase formation in calcium-based chemical environments. The compound is primarily studied for its unique structural characteristics and potential utility in specialized dielectric applications.
Key Properties
Cross-validated computational properties for Ca4Cl6O, 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 Ca4Cl6O. 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 Ca4Cl6O, 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 | 5.55 | 0.0000 | -2.695 | — |
| — | — | 5.42 | 0.0001 | -2.752 | — |
| P63mc (No. 186) | hexagonal | 5.22 | 0.3349 | -4.749 | 2.64 |
| P63mc (No. 186) | hexagonal | — | — | — | 2.64 |
| P63mc (No. 186) | hexagonal | — | — | — | 2.58 |
| P63mc (No. 186) | hexagonal | — | — | — | 2.64 |
Applications
Where Ca4Cl6O is used.
Frequently Asked Questions
Common questions about Ca4Cl6O, answered from cross-validated data.
What is Ca4Cl6O?
Ca4Cl6O is a stable, insulating calcium-based compound characterized by its unique combination of chlorine and oxygen elements.
What is Ca4Cl6O used for?
What is the band gap of Ca4Cl6O?
Is Ca4Cl6O a metal, semiconductor, or insulator?
Is Ca4Cl6O thermodynamically stable?
What is the crystal structure of Ca4Cl6O?
How many polymorphs of Ca4Cl6O are known?
What elements does Ca4Cl6O contain?
Where does the data for Ca4Cl6O come from?
How It Compares
As a distinct member of the calcium-chlorine-oxygen system, Ca4Cl6O represents a specialized structural configuration that occupies a stable energy state. Unlike more common binary salts, this complex stoichiometry highlights the diversity of phases that can be achieved when integrating oxygen into halide frameworks.
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)
- 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)
- 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.
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