V2NiO6
V2NiO6 is a stable, semiconducting nickel-vanadium oxide used primarily in research for oxygen-evolution catalysis applications.
About V2NiO6
V2NiO6 is a semiconducting oxide that functions as a key material in the field of oxygen-evolution catalysis. As a thermodynamically stable phase located on the convex hull, it represents a robust structural configuration that is highly relevant for electrochemical energy conversion processes.
Its significance lies in its ability to facilitate complex redox reactions at the electrode-electrolyte interface. With multiple reported structures across major databases, this compound serves as a critical subject for researchers aiming to optimize the efficiency and longevity of catalytic systems.
Key Properties
Cross-validated computational properties for V2NiO6, 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 V2NiO6. 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 V2NiO6, 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 | 2.12 | 0.0000 | -8.075 | 4.42 |
| P-1 (No. 2) | triclinic | 0.53 | 0.0000 | -2.103 | — |
| — | — | 2.17 | 0.0024 | -2.077 | — |
| C2/c (No. 15) | monoclinic | 2.69 | 0.0126 | -8.062 | 3.65 |
| — | — | 2.20 | 0.0134 | -2.066 | — |
| — | — | 0.00 | 0.0145 | -2.065 | — |
| Pbca (No. 61) | orthorhombic | 2.63 | 0.0522 | -8.023 | 2.92 |
| — | — | 1.71 | 0.0524 | -2.027 | — |
| P1 (No. 1) | triclinic | 1.62 | 0.0531 | -8.022 | 4.19 |
| P1 (No. 1) | triclinic | 0.60 | 0.0679 | -2.035 | — |
| P1 (No. 1) | triclinic | 1.79 | 0.1034 | -7.971 | 4.20 |
| P1 (No. 1) | triclinic | 0.00 | 6.7940 | -1.281 | 4.19 |
Applications
Where V2NiO6 is used.
Frequently Asked Questions
Common questions about V2NiO6, answered from cross-validated data.
What is V2NiO6?
V2NiO6 is a stable, semiconducting nickel-vanadium oxide used primarily in research for oxygen-evolution catalysis applications.
What is V2NiO6 used for?
What is the band gap of V2NiO6?
Is V2NiO6 a metal, semiconductor, or insulator?
Is V2NiO6 thermodynamically stable?
What is the crystal structure of V2NiO6?
What is the density of V2NiO6?
How many polymorphs of V2NiO6 are known?
What elements does V2NiO6 contain?
Where does the data for V2NiO6 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse class of oxide oxygen-evolution catalysts, V2NiO6 occupies a distinct niche compared to more conventional materials like NiO or the layered LiNiO2. While many members of this group, such as LaNiO3 or La2NiO4, rely on specific perovskite-derived architectures to drive catalytic activity, V2NiO6 provides a unique electronic environment that complements the performance profiles of these more widely recognized transition metal oxides.
Related Compounds
Other Oxide Oxygen-Evolution 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)
- 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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