CaV4O6
CaV4O6 is a metastable semiconducting ternary oxide of calcium and vanadium used in fundamental materials science research.
About CaV4O6
CaV4O6 is a complex ternary oxide composed of calcium, vanadium, and oxygen. As a semiconducting material, it exhibits electronic properties that make it a subject of interest for researchers investigating transition metal oxides with unique coordination environments.
Being a metastable phase, this compound requires precise synthesis conditions to stabilize its structure. Its existence across multiple reported structural configurations highlights the intricate phase landscape of the calcium-vanadium-oxygen system.
Key Properties
Cross-validated computational properties for CaV4O6, 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 CaV4O6, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.28 | 0.0259 | -8.709 | 4.67 |
| Cm (No. 8) | monoclinic | 0.00 | 0.0398 | -8.695 | 4.65 |
| C2/m (No. 12) | monoclinic | 0.34 | 0.0422 | -8.693 | 4.64 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.64 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.03 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.88 |
| Cmcm (No. 63) | — | — | — | — | — |
Applications
Where CaV4O6 is used.
Frequently Asked Questions
Common questions about CaV4O6, answered from cross-validated data.
What is CaV4O6?
CaV4O6 is a metastable semiconducting ternary oxide of calcium and vanadium used in fundamental materials science research.
What is CaV4O6 used for?
What is the band gap of CaV4O6?
Is CaV4O6 a metal, semiconductor, or insulator?
Is CaV4O6 thermodynamically stable?
What is the crystal structure of CaV4O6?
What is the density of CaV4O6?
How many polymorphs of CaV4O6 are known?
What elements does CaV4O6 contain?
Where does the data for CaV4O6 come from?
How It Compares
As a member of the diverse family of calcium vanadates, CaV4O6 occupies a distinct niche where its metastability and semiconducting nature distinguish it from more common, highly stable vanadium-based oxides. It serves as a specialized example of how stoichiometry and oxidation states can be tuned to achieve specific electronic behaviors in complex oxide systems.
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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