VCuO3
VCuO3 is a metastable, semiconducting spinel oxide used in research for its specialized catalytic potential.
About VCuO3
VCuO3 is a semiconducting oxide that belongs to the complex family of spinel-structured materials. As a metastable compound, it represents a unique structural arrangement of copper, vanadium, and oxygen, offering distinct electronic properties that make it a subject of significant interest in materials research.
Its importance lies in its role as a potential catalyst, where its electronic character and structural configuration influence its reactivity. Researchers study this compound to understand how its specific atomic arrangement facilitates chemical transformations, positioning it as a specialized candidate for catalytic processes.
Key Properties
Cross-validated computational properties for VCuO3, 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 VCuO3. 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 VCuO3, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 0.67 | 0.0000 | -1.902 | — |
| — | — | — | 0.0335 | -1.815 | — |
| — | — | 0.43 | 0.0386 | -1.810 | — |
| — | — | 0.88 | 0.0658 | -1.782 | — |
| Cm (No. 8) | monoclinic | 0.93 | 0.0682 | -1.834 | — |
| — | — | 1.18 | 0.0687 | -1.779 | — |
| Cm (No. 8) | monoclinic | 0.96 | 0.0708 | -1.831 | — |
| Im-3 (No. 204) | cubic | 0.00 | 0.0892 | -1.813 | — |
| Cm (No. 8) | monoclinic | 0.93 | 0.0943 | -7.402 | 3.33 |
| R-3 (No. 148) | trigonal | 0.70 | 0.0945 | -7.402 | 5.24 |
| P1 (No. 1) | triclinic | 0.96 | 0.1066 | -7.389 | 3.37 |
| — | — | 0.34 | 0.1114 | -1.737 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting VCuO3.
Applications
Where VCuO3 is used.
Frequently Asked Questions
Common questions about VCuO3, answered from cross-validated data.
What is VCuO3?
VCuO3 is a metastable, semiconducting spinel oxide used in research for its specialized catalytic potential.
What is VCuO3 used for?
What is the band gap of VCuO3?
Is VCuO3 a metal, semiconductor, or insulator?
Is VCuO3 thermodynamically stable?
What is the crystal structure of VCuO3?
How many polymorphs of VCuO3 are known?
How is VCuO3 synthesized?
What elements does VCuO3 contain?
Where does the data for VCuO3 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike the highly stable and widely utilized MgAl2O4 or the simple binary oxides like CuO and NiO, VCuO3 exists in a metastable state that presents unique synthesis challenges. While perovskite-related oxides such as LaMnO3 or LaNiO3 are often explored for their robust catalytic activity, VCuO3 offers a different structural pathway within the spinel-related landscape, providing a distinct electronic profile compared to the more common insulating or metallic members of the class.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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