NbVO5
NbVO5 is a stable, semiconducting ternary oxide of niobium and vanadium that exhibits significant structural variety.
About NbVO5
NbVO5 is a semiconducting oxide composed of niobium, vanadium, and oxygen. As a thermodynamically stable compound residing on the convex hull, it represents a robust structural configuration that has been characterized across multiple independent databases. Its electronic nature makes it a subject of interest for researchers investigating transition metal oxide systems. The material is notable for its structural diversity, with numerous reported phases that suggest a complex landscape of atomic arrangements. This stability and electronic character position it as a candidate for further exploration in functional materials science.
Key Properties
Cross-validated computational properties for NbVO5, 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 NbVO5. 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 NbVO5, 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. |
|---|---|---|---|---|---|
| — | — | 2.27 | 0.0000 | -2.604 | — |
| Pnma (No. 62) | orthorhombic | 1.89 | 0.0000 | -8.990 | 3.15 |
| P4/n (No. 85) | tetragonal | 1.77 | 0.0000 | -2.599 | — |
| P21/c (No. 14) | monoclinic | 2.04 | 0.0025 | -8.988 | 3.13 |
| — | — | 2.21 | 0.0078 | -2.596 | — |
| P4/n (No. 85) | tetragonal | 1.76 | 0.0095 | -2.590 | — |
| Pnma (No. 62) | orthorhombic | 1.83 | 0.0170 | -2.582 | — |
| P4/nmm (No. 129) | tetragonal | 1.75 | 0.0289 | -8.962 | 3.72 |
| P4/n (No. 85) | tetragonal | 1.79 | 0.0292 | -8.961 | 3.65 |
| — | — | 2.25 | 0.0630 | -2.541 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.06 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.13 |
Applications
Where NbVO5 is used.
Frequently Asked Questions
Common questions about NbVO5, answered from cross-validated data.
What is NbVO5?
NbVO5 is a stable, semiconducting ternary oxide of niobium and vanadium that exhibits significant structural variety.
What is NbVO5 used for?
What is the band gap of NbVO5?
Is NbVO5 a metal, semiconductor, or insulator?
Is NbVO5 thermodynamically stable?
What is the crystal structure of NbVO5?
What is the density of NbVO5?
How many polymorphs of NbVO5 are known?
What elements does NbVO5 contain?
Where does the data for NbVO5 come from?
How It Compares
As a distinct transition metal oxide, NbVO5 serves as a foundational example of complex ternary systems where niobium and vanadium interact to form a stable lattice. While it currently stands as a unique entry in this context, its thermodynamic stability provides a benchmark for understanding how mixed-metal oxides can be engineered for specific electronic behaviors compared to simpler binary oxides.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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