BaV2O6
BaV2O6 is a stable semiconducting ternary oxide used in the study of advanced electronic materials.
About BaV2O6
BaV2O6 is a semiconducting oxide composed of barium, vanadium, and oxygen. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that maintains structural integrity under standard conditions.
This compound is of significant interest in materials science due to its electronic characteristics and the versatility of the vanadium-oxygen framework. It serves as a foundational material for investigating complex oxide systems and their potential integration into functional electronic devices.
Key Properties
Cross-validated computational properties for BaV2O6, 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 BaV2O6. 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 BaV2O6, 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. |
|---|---|---|---|---|---|
| — | — | 2.82 | 0.0000 | -2.645 | — |
| C222 (No. 21) | orthorhombic | 2.65 | 0.0000 | -2.774 | — |
| C222 (No. 21) | orthorhombic | 2.65 | 0.0000 | -8.224 | 3.88 |
| — | — | 2.84 | 0.0400 | -2.605 | — |
| — | — | 2.32 | 0.0453 | -2.599 | — |
| — | — | 1.83 | 0.0513 | -2.593 | — |
| — | — | 2.83 | 0.0515 | -2.593 | — |
| C222 (No. 21) | orthorhombic | — | — | — | 4.05 |
| C222 (No. 21) | orthorhombic | — | — | — | 3.80 |
| C222 (No. 21) | orthorhombic | — | — | — | 3.71 |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaV2O6.
Applications
Where BaV2O6 is used.
Frequently Asked Questions
Common questions about BaV2O6, answered from cross-validated data.
What is BaV2O6?
BaV2O6 is a stable semiconducting ternary oxide used in the study of advanced electronic materials.
What is BaV2O6 used for?
What is the band gap of BaV2O6?
Is BaV2O6 a metal, semiconductor, or insulator?
Is BaV2O6 thermodynamically stable?
What is the crystal structure of BaV2O6?
How many polymorphs of BaV2O6 are known?
How is BaV2O6 synthesized?
What elements does BaV2O6 contain?
Where does the data for BaV2O6 come from?
How It Compares
As a stable semiconducting oxide, BaV2O6 occupies a distinct position within the broader landscape of vanadium-based ternary oxides. It is highly regarded for its structural reliability, serving as a benchmark for researchers studying the interplay between transition metal oxidation states and semiconducting behavior in complex lattice environments.
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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