VCrO4
VCrO4 is a semiconducting complex oxide catalyst with a structure that supports advanced chemical reactivity.
About VCrO4
VCrO4 is a complex oxide belonging to the spinel-related family of materials. Characterized by its semiconducting electronic nature, this compound represents a sophisticated arrangement of vanadium and chromium cations within an oxygen framework, offering unique pathways for charge transfer and surface reactivity. Its thermodynamic profile suggests it is near the stability hull, indicating that it is a viable target for experimental synthesis and structural characterization. As a member of the broader class of spinel oxide catalysts, VCrO4 is investigated for its potential to facilitate chemical transformations where precise electronic control is required. Its structural versatility, supported by numerous reported configurations, allows it to function in environments where traditional binary oxides might lack the necessary catalytic activity or selectivity.
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.
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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of VCrO4. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
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. |
|---|---|---|---|---|---|
| — | — | 1.73 | 0.0000 | -2.385 | — |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0000 | -2.351 | — |
| Cmcm (No. 63) | orthorhombic | 2.04 | 0.0077 | -8.776 | 4.01 |
| Cmcm (No. 63) | orthorhombic | 0.44 | 0.0101 | -2.341 | — |
| Cmcm (No. 63) | orthorhombic | 0.44 | 0.0102 | -2.341 | — |
| Cmcm (No. 63) | orthorhombic | 0.44 | 0.0103 | -2.341 | — |
| — | — | 2.05 | 0.0116 | -2.374 | — |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0133 | -2.338 | — |
| C2/m (No. 12) | monoclinic | 0.55 | 0.0192 | -2.332 | — |
| C2/m (No. 12) | monoclinic | 0.59 | 0.0192 | -8.765 | 3.93 |
| — | — | 0.79 | 0.0312 | -2.354 | — |
| Imma (No. 74) | orthorhombic | 1.96 | 0.0645 | -8.720 | 3.93 |
Synthesis Routes
Literature-extracted synthesis procedures targeting VCrO4.
Applications
Where VCrO4 is used.
Frequently Asked Questions
Common questions about VCrO4, answered from cross-validated data.
What is VCrO4?
VCrO4 is a semiconducting complex oxide catalyst with a structure that supports advanced chemical reactivity.
What is VCrO4 used for?
What is the band gap of VCrO4?
Is VCrO4 a metal, semiconductor, or insulator?
Is VCrO4 thermodynamically stable?
What is the crystal structure of VCrO4?
What is the density of VCrO4?
How many polymorphs of VCrO4 are known?
How is VCrO4 synthesized?
What elements does VCrO4 contain?
Where does the data for VCrO4 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse landscape of spinel and related oxide catalysts, VCrO4 occupies a specialized niche compared to simpler binary oxides like ZnO or NiO. While materials such as MgAl2O4 serve as robust structural supports, VCrO4 leverages the redox-active nature of its transition metal components to offer distinct catalytic advantages, positioning it closer in functional complexity to perovskite-structured systems like LaMnO3 rather than the more inert insulating oxides.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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