CaV4O10
This compound is a complex oxide containing calcium and vanadium. It is primarily studied for its structural properties and potential utility in electrochemical or catalytic research.
CaOV
Overview
Key Properties
Cross-validated computational properties for CaV4O10, 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.
0.14–1.04 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.
0.063 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CaV4O10, 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. |
|---|---|---|---|---|---|
| Pmm2 (No. 25) | orthorhombic | 0.14 | 0.0633 | -8.420 | 3.12 |
| Amm2 (No. 38) | orthorhombic | 1.04 | 0.1000 | -8.384 | 2.81 |
| Pmm2 (No. 25) | — | — | — | — | — |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 2.81 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 3.06 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 2.87 |
Uses
Applications
Where CaV4O10 is used.
Materials science researchCatalysis studiesElectrochemical energy storage research
Reference
Frequently Asked Questions
Common questions about CaV4O10, answered from cross-validated data.
What is CaV4O10?
This compound is a complex oxide containing calcium and vanadium. It is primarily studied for its structural properties and potential utility in electrochemical or catalytic research.
More questions
What is CaV4O10 used for?
CaV4O10 is used in materials science research, catalysis studies, and electrochemical energy storage research.
What is the band gap of CaV4O10?
CaV4O10 has a DFT-computed band gap of 0.14–1.04 eV across 6 reported structures.
Is CaV4O10 a metal, semiconductor, or insulator?
With a band gap up to 1.04 eV it is a semiconductor.
Is CaV4O10 thermodynamically stable?
CaV4O10 has a lowest energy above hull of 0.063 eV/atom (metastable).
What is the crystal structure of CaV4O10?
The lowest-energy reported polymorph of CaV4O10 is orthorhombic symmetry, space group Pmm2 (No. 25).
What is the density of CaV4O10?
The computed density of the ground-state structure of CaV4O10 is 3.12 g/cm³.
How many polymorphs of CaV4O10 are known?
6 structures of CaV4O10 are reported across 3 databases, spanning 2 distinct space groups.
What elements does CaV4O10 contain?
CaV4O10 contains Ca, O, and V (3 elements).
Where does the data for CaV4O10 come from?
CaV4O10 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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