V2CuO6
V2CuO6 is a thermodynamically stable, semiconducting ternary oxide utilized as a catalyst in advanced chemical processes.
About V2CuO6
V2CuO6 is a complex ternary oxide that functions as a semiconducting member of the spinel-related catalyst family. Its position on the convex hull indicates that it is a thermodynamically stable phase, making it a robust candidate for chemical transformation processes that require structural integrity under reaction conditions. The material exhibits a well-defined structural framework that facilitates its role in catalytic applications. By leveraging the interplay between vanadium and copper centers, this compound offers unique electronic properties that are essential for surface-mediated reactions. Its stability and semiconducting nature allow it to participate in charge-transfer processes, which are critical for optimizing catalytic efficiency in industrial environments.
Key Properties
Cross-validated computational properties for V2CuO6, 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 V2CuO6. 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 V2CuO6, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.52 | 0.0000 | -7.770 | 3.76 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0000 | -2.056 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0049 | -2.051 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.0097 | -2.047 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.0098 | -2.047 | — |
| P-1 (No. 2) | triclinic | 0.32 | 0.0111 | -7.759 | 4.43 |
| — | — | 0.99 | 0.0152 | -1.970 | — |
| C2/m (No. 12) | monoclinic | 0.44 | 0.0179 | -7.752 | 4.46 |
| — | — | 0.98 | 0.0231 | -1.962 | — |
| — | — | 0.87 | 0.0275 | -1.958 | — |
| — | — | 0.23 | 0.0877 | -1.898 | — |
| P-1 (No. 2) | triclinic | — | — | — | 4.15 |
Synthesis Routes
Literature-extracted synthesis procedures targeting V2CuO6.
Applications
Where V2CuO6 is used.
Frequently Asked Questions
Common questions about V2CuO6, answered from cross-validated data.
What is V2CuO6?
V2CuO6 is a thermodynamically stable, semiconducting ternary oxide utilized as a catalyst in advanced chemical processes.
What is V2CuO6 used for?
What is the band gap of V2CuO6?
Is V2CuO6 a metal, semiconductor, or insulator?
Is V2CuO6 thermodynamically stable?
What is the crystal structure of V2CuO6?
What is the density of V2CuO6?
How many polymorphs of V2CuO6 are known?
How is V2CuO6 synthesized?
What elements does V2CuO6 contain?
Where does the data for V2CuO6 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the broader class of spinel and transition metal oxides, V2CuO6 distinguishes itself from simpler binary oxides like CuO or ZnO by incorporating multiple metal cations into a single stable lattice. While materials such as MgAl2O4 serve as classic structural standards for the spinel family, V2CuO6 provides a more complex electronic environment, positioning it as a specialized alternative to perovskite-structured catalysts like LaMnO3 or LaNiO3 for specific oxidative pathways.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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