Ca8Cl4O16V4
This compound is a complex inorganic mineral-like structure containing calcium, chlorine, oxygen, and vanadium. It is primarily studied in academic research for its structural properties and potential role in materials science investigations regarding vanadium-based frameworks.
Key Properties
Cross-validated computational properties for Ca8Cl4O16V4, 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.
Reported Structures
Lowest-energy structures reported for Ca8Cl4O16V4, 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. |
|---|---|---|---|---|---|
| Pbcm (No. 57) | orthorhombic | 3.46 | 0.0000 | -7.351 | 3.07 |
| — | — | — | — | — | 3.19 |
| Pbcm (No. 57) | — | — | — | — | — |
Applications
Where Ca8Cl4O16V4 is used.
Frequently Asked Questions
Common questions about Ca8Cl4O16V4, answered from cross-validated data.
What is Ca8Cl4O16V4?
This compound is a complex inorganic mineral-like structure containing calcium, chlorine, oxygen, and vanadium. It is primarily studied in academic research for its structural properties and potential role in materials science investigations regarding vanadium-based frameworks.
What is Ca8Cl4O16V4 used for?
What is the band gap of Ca8Cl4O16V4?
Is Ca8Cl4O16V4 a metal, semiconductor, or insulator?
Is Ca8Cl4O16V4 thermodynamically stable?
What is the crystal structure of Ca8Cl4O16V4?
What is the density of Ca8Cl4O16V4?
How many polymorphs of Ca8Cl4O16V4 are known?
What elements does Ca8Cl4O16V4 contain?
Where does the data for Ca8Cl4O16V4 come from?
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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