NbVO4
NbVO4 is a semiconducting niobium-vanadium oxide that is considered a likely candidate for successful experimental synthesis.
About NbVO4
NbVO4 is a complex oxide featuring niobium and vanadium, characterized by its semiconducting electronic nature. Its position near the thermodynamic hull suggests it is a viable target for experimental synthesis and structural characterization.
Given the significant number of reported structural variations in existing databases, this compound represents a versatile platform for exploring transition metal oxide chemistry. Its potential for stability makes it an intriguing subject for research into advanced functional materials.
Key Properties
Cross-validated computational properties for NbVO4, 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 NbVO4. 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 NbVO4, 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. |
|---|---|---|---|---|---|
| — | — | 1.70 | 0.0000 | -2.796 | — |
| Pbcn (No. 60) | orthorhombic | 0.00 | 0.0000 | -2.644 | — |
| — | — | 1.66 | 0.0022 | -2.793 | — |
| Pbcn (No. 60) | orthorhombic | 1.01 | 0.0037 | -9.319 | 5.26 |
| Cmm2 (No. 35) | orthorhombic | 0.66 | 0.0069 | -9.315 | 5.12 |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.0121 | -9.310 | 5.13 |
| C2 (No. 5) | monoclinic | 0.43 | 0.0165 | -9.306 | 4.47 |
| C2221 (No. 20) | orthorhombic | 0.38 | 0.0201 | -9.302 | 4.46 |
| P1 (No. 1) | triclinic | 0.36 | 0.0215 | -9.301 | 4.46 |
| Cmm2 (No. 35) | orthorhombic | 0.00 | 0.0224 | -2.621 | — |
| I-4m2 (No. 119) | tetragonal | 0.00 | 0.0258 | -9.296 | 4.47 |
| — | — | 1.54 | 0.0261 | -2.770 | — |
Applications
Where NbVO4 is used.
Frequently Asked Questions
Common questions about NbVO4, answered from cross-validated data.
What is NbVO4?
NbVO4 is a semiconducting niobium-vanadium oxide that is considered a likely candidate for successful experimental synthesis.
What is NbVO4 used for?
What is the band gap of NbVO4?
Is NbVO4 a metal, semiconductor, or insulator?
Is NbVO4 thermodynamically stable?
What is the crystal structure of NbVO4?
How many polymorphs of NbVO4 are known?
What elements does NbVO4 contain?
Where does the data for NbVO4 come from?
How It Compares
As a unique transition metal oxide, NbVO4 occupies a distinct niche in materials research, serving as a primary example of how niobium and vanadium combinations can yield stable, semiconducting phases that warrant further investigation.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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