CaV2O6
calcium metavanadate · calcium vanadium oxide
Calcium metavanadate is an inorganic crystalline compound composed of calcium, vanadium, and oxygen. It is primarily utilized in materials science research for its potential as a functional ceramic material and as a precursor in the synthesis of various vanadium-based catalysts.
Key Properties
Cross-validated computational properties for calcium metavanadate, 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 CaV2O6, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 2.88 | 0.0000 | -8.240 | 3.12 |
| Pmn21 (No. 31) | orthorhombic | 1.54 | 0.1318 | -8.108 | 3.62 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.88 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.12 |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 3.73 |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 3.96 |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 3.62 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.94 |
| C2/m (No. 12) | — | — | — | — | — |
Applications
Where calcium metavanadate is used.
Frequently Asked Questions
Common questions about calcium metavanadate, answered from cross-validated data.
What is CaV2O6?
Calcium metavanadate is an inorganic crystalline compound composed of calcium, vanadium, and oxygen. It is primarily utilized in materials science research for its potential as a functional ceramic material and as a precursor in the synthesis of various vanadium-based catalysts.
What is CaV2O6 used for?
What is the band gap of CaV2O6?
Is CaV2O6 a metal, semiconductor, or insulator?
Is CaV2O6 thermodynamically stable?
What is the crystal structure of CaV2O6?
What is the density of CaV2O6?
How many polymorphs of CaV2O6 are known?
What elements does CaV2O6 contain?
Where does the data for CaV2O6 come from?
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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