VCrO4
Vanadium chromium oxide is a mixed-metal inorganic compound that functions as a complex oxide. It is primarily investigated for its potential roles in catalytic processes and as a precursor material in solid-state chemistry research.
Overview
Key Properties
Cross-validated computational properties for VCrO4, 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.
1.83–2.31 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.
0.008 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
18
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for VCrO4, 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 | 1.91 | 0.0077 | -8.776 | 4.01 |
| C2/m (No. 12) | monoclinic | 2.31 | 0.0192 | -8.765 | 3.93 |
| Imma (No. 74) | orthorhombic | 1.83 | 0.0645 | -8.720 | 3.93 |
| Cmcm (No. 63) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.70 |
| Cmcm (No. 63) | — | — | — | — | — |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.90 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.76 |
| Imma (No. 74) | Orthorhombic | — | — | — | 4.37 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.19 |
| Imma (No. 74) | Orthorhombic | — | — | — | 3.93 |
| Cmcm (No. 63) | — | — | — | — | — |
Uses
Applications
Where VCrO4 is used.
Catalysis researchSolid-state material synthesisChemical vapor deposition precursors
Reference
Frequently Asked Questions
Common questions about VCrO4, answered from cross-validated data.
What is VCrO4?
Vanadium chromium oxide is a mixed-metal inorganic compound that functions as a complex oxide. It is primarily investigated for its potential roles in catalytic processes and as a precursor material in solid-state chemistry research.
More questions
What is VCrO4 used for?
VCrO4 is used in catalysis research, solid-state material synthesis, and chemical vapor deposition precursors.
What is the band gap of VCrO4?
VCrO4 has a DFT-computed band gap of 1.83–2.31 eV across 18 reported structures.
Is VCrO4 a metal, semiconductor, or insulator?
With a band gap up to 2.31 eV it is a semiconductor.
Is VCrO4 thermodynamically stable?
VCrO4 has a lowest energy above hull of 0.008 eV/atom (near hull (likely stable)).
What is the crystal structure of VCrO4?
The lowest-energy reported polymorph of VCrO4 is orthorhombic symmetry, space group Cmcm (No. 63).
What is the density of VCrO4?
The computed density of the ground-state structure of VCrO4 is 4.01 g/cm³.
How many polymorphs of VCrO4 are known?
18 structures of VCrO4 are reported across 3 databases, spanning 3 distinct space groups.
What elements does VCrO4 contain?
VCrO4 contains Cr, O, and V (3 elements).
Where does the data for VCrO4 come from?
VCrO4 data is cross-referenced from materials_project, jarvis, mpaloe.
Explore
Related Compounds
Other Spinel Oxide Catalysts in the database.
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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