VO3
VO3 is a semiconducting vanadium oxide characterized by its structural diversity and metastable nature within the refractory-metal oxide family.
About VO3
VO3 is a semiconducting oxide of vanadium that belongs to the broader category of electrochromic and refractory-metal oxides. Its electronic character suggests potential for specialized optoelectronic applications, though its position above the thermodynamic hull indicates it is a metastable phase that requires precise synthesis conditions to stabilize.
Due to its high structural diversity, this compound is a subject of interest in materials informatics and solid-state chemistry. It serves as a model for understanding the complex phase space of vanadium-oxygen systems and the influence of oxidation states on material properties in refractory oxides.
Key Properties
Cross-validated computational properties for VO3, aggregated across 2 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 VO3. 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 VO3, 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. |
|---|---|---|---|---|---|
| Imma (No. 74) | orthorhombic | 0.00 | 0.3109 | -7.674 | 3.41 |
| — | — | 0.34 | 0.3269 | -1.654 | — |
| — | — | 0.00 | 0.3344 | -1.646 | — |
| — | — | 0.00 | 0.3392 | -1.641 | — |
| C2/m (No. 12) | monoclinic | 0.08 | 0.3395 | -7.645 | 2.45 |
| — | — | 0.00 | 0.3477 | -1.633 | — |
| — | — | 0.56 | 0.3497 | -1.631 | — |
| — | — | 0.00 | 0.3576 | -1.623 | — |
| — | — | 0.00 | 0.3581 | -1.622 | — |
| — | — | 0.00 | 0.3614 | -1.619 | — |
| — | — | 0.00 | 0.3645 | -1.616 | — |
| — | — | 0.00 | 0.3678 | -1.613 | — |
Applications
Where VO3 is used.
Frequently Asked Questions
Common questions about VO3, answered from cross-validated data.
What is VO3?
VO3 is a semiconducting vanadium oxide characterized by its structural diversity and metastable nature within the refractory-metal oxide family.
What is VO3 used for?
What is the band gap of VO3?
Is VO3 a metal, semiconductor, or insulator?
Is VO3 thermodynamically stable?
What is the crystal structure of VO3?
What is the density of VO3?
How many polymorphs of VO3 are known?
What elements does VO3 contain?
Where does the data for VO3 come from?
How It Compares
Within the electrochromic and refractory-metal oxides class.
Within the family of refractory-metal oxides, VO3 occupies a distinct space compared to more common, stable phases like V2O5 or WO3. While V2O5 is a well-characterized and thermodynamically robust material widely used in catalysis and energy storage, VO3 represents a more elusive, metastable structural arrangement that highlights the intricate compositional variety found in vanadium-based systems.
Related Compounds
Other Electrochromic and Refractory-Metal Oxides 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)
- 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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