VZnO2
This compound is a complex oxide containing vanadium and zinc. It is primarily investigated in materials science research for its potential semiconducting properties and its role in catalytic processes.
Overview
Key Properties
Cross-validated computational properties for VZnO2, 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.
0.07–0.54 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.
0.193 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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
12
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for VZnO2, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 0.54 | 0.1934 | -6.915 | 5.18 |
| P1 (No. 1) | triclinic | 0.00 | 0.1989 | -6.909 | 4.62 |
| P1 (No. 1) | triclinic | 0.00 | 0.2097 | -6.899 | 4.64 |
| P1 (No. 1) | triclinic | 0.41 | 0.2759 | -6.832 | 4.19 |
| C2 (No. 5) | monoclinic | 0.07 | 0.2969 | -6.811 | 5.33 |
| P1 (No. 1) | Triclinic | — | — | — | 5.18 |
| P1 (No. 1) | Triclinic | — | — | — | 5.78 |
| P1 (No. 1) | Triclinic | — | — | — | 5.53 |
| P1 (No. 1) | Triclinic | — | — | — | 4.62 |
| P1 (No. 1) | Triclinic | — | — | — | 5.12 |
| P1 (No. 1) | Triclinic | — | — | — | 4.91 |
| P4mm (No. 99) | — | — | — | — | — |
Uses
Applications
Where VZnO2 is used.
Catalysis researchSemiconductor material studiesMaterials science development
Reference
Frequently Asked Questions
Common questions about VZnO2, answered from cross-validated data.
What is VZnO2?
This compound is a complex oxide containing vanadium and zinc. It is primarily investigated in materials science research for its potential semiconducting properties and its role in catalytic processes.
More questions
What is VZnO2 used for?
VZnO2 is used in catalysis research, semiconductor material studies, and materials science development.
What is the band gap of VZnO2?
VZnO2 has a DFT-computed band gap of 0.07–0.54 eV across 12 reported structures.
Is VZnO2 a metal, semiconductor, or insulator?
With a band gap up to 0.54 eV it is a semiconductor.
Is VZnO2 thermodynamically stable?
VZnO2 has a lowest energy above hull of 0.193 eV/atom (above hull).
What is the crystal structure of VZnO2?
The lowest-energy reported polymorph of VZnO2 is triclinic symmetry, space group P1 (No. 1).
What is the density of VZnO2?
The computed density of the ground-state structure of VZnO2 is 5.18 g/cm³.
How many polymorphs of VZnO2 are known?
12 structures of VZnO2 are reported across 3 databases, spanning 3 distinct space groups.
What elements does VZnO2 contain?
VZnO2 contains O, V, and Zn (3 elements).
Where does the data for VZnO2 come from?
VZnO2 data is cross-referenced from materials_project, mpaloe, jarvis.
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).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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