VNiO3
VNiO3 is a semimetallic oxide material primarily investigated for its potential as a catalyst in oxygen-evolution reactions.
About VNiO3
VNiO3 is a complex oxide characterized by its near-zero-gap electronic structure, positioning it as a semimetallic material within the broader family of oxygen-evolution catalysts. Its unique electronic configuration makes it a subject of interest for researchers seeking to optimize catalytic activity in electrochemical environments.
As a metastable compound, VNiO3 presents distinct synthesis challenges and opportunities for structural tuning. Its ability to facilitate oxygen-evolution processes stems from the interplay between its transition metal components, which are essential for driving efficient charge transfer in catalytic applications.
Key Properties
Cross-validated computational properties for VNiO3, 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 VNiO3. 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 VNiO3, 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 | 0.00 | 0.0092 | -1.884 | — |
| — | — | 2.27 | 0.0106 | -1.994 | — |
| — | — | 1.11 | 0.0149 | -1.989 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.0301 | -7.912 | 5.38 |
| R3 (No. 146) | trigonal | 0.04 | 0.0823 | -7.860 | 5.10 |
| — | — | 0.72 | 0.1016 | -1.903 | — |
| — | — | 1.27 | 0.1911 | -1.813 | — |
| — | — | 1.18 | 0.2498 | -1.755 | — |
| — | — | 0.00 | 0.7019 | -1.302 | — |
| — | — | 0.00 | 0.8356 | -1.169 | — |
| — | — | 0.00 | 1.0391 | -0.965 | — |
| P1 (No. 1) | triclinic | — | — | — | 5.40 |
Applications
Where VNiO3 is used.
Frequently Asked Questions
Common questions about VNiO3, answered from cross-validated data.
What is VNiO3?
VNiO3 is a semimetallic oxide material primarily investigated for its potential as a catalyst in oxygen-evolution reactions.
What is VNiO3 used for?
What is the band gap of VNiO3?
Is VNiO3 a metal, semiconductor, or insulator?
Is VNiO3 thermodynamically stable?
What is the crystal structure of VNiO3?
What is the density of VNiO3?
How many polymorphs of VNiO3 are known?
What elements does VNiO3 contain?
Where does the data for VNiO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the more thermodynamically stable and widely utilized battery cathode materials such as LiCoO2 or LiNiO2, VNiO3 occupies a more specialized niche as a semimetallic catalyst. While perovskite-related oxides like LaNiO3 are often studied for their robust structural frameworks, VNiO3 offers a different electronic landscape that may provide unique advantages for surface-sensitive catalytic reactions compared to the traditional insulating or semiconducting oxides found in its class.
Related Compounds
Other Oxide Oxygen-Evolution 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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