Ca4Cl6O
This compound is a calcium-based oxychloride material. It is primarily studied in the context of solid-state chemistry and materials research for its specific crystalline structure.
CaClO
Overview
Key Properties
Cross-validated computational properties for Ca4Cl6O, 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.
5.22 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 1 space group
Crystallography
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 | 5.22 | 0.0000 | -5.084 | 2.64 |
| P63mc (No. 186) | Hexagonal | — | — | — | 2.58 |
| P63mc (No. 186) | Hexagonal | — | — | — | 2.64 |
| P63mc (No. 186) | Hexagonal | — | — | — | 2.64 |
| P63mc (No. 186) | — | — | — | — | — |
Uses
Applications
Where Ca4Cl6O is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about Ca4Cl6O, answered from cross-validated data.
What is Ca4Cl6O?
This compound is a calcium-based oxychloride material. It is primarily studied in the context of solid-state chemistry and materials research for its specific crystalline structure.
More questions
What is Ca4Cl6O used for?
Ca4Cl6O is used in materials science research and solid-state chemistry studies.
What is the band gap of Ca4Cl6O?
Ca4Cl6O has a DFT-computed band gap of 5.22 eV across 5 reported structures.
Is Ca4Cl6O a metal, semiconductor, or insulator?
With a wide band gap up to 5.22 eV it is an insulator / wide-band-gap material.
Is Ca4Cl6O thermodynamically stable?
Yes — Ca4Cl6O sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ca4Cl6O?
The lowest-energy reported polymorph of Ca4Cl6O is hexagonal symmetry, space group P63mc (No. 186).
What is the density of Ca4Cl6O?
The computed density of the ground-state structure of Ca4Cl6O is 2.64 g/cm³.
How many polymorphs of Ca4Cl6O are known?
5 structures of Ca4Cl6O are reported across 3 databases, spanning 1 distinct space group.
What elements does Ca4Cl6O contain?
Ca4Cl6O contains Ca, Cl, and O (3 elements).
Where does the data for Ca4Cl6O come from?
Ca4Cl6O data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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