BaV3O8
BaV3O8 is a semiconducting barium vanadium oxide that is considered a viable candidate for experimental synthesis.
About BaV3O8
BaV3O8 is a complex oxide composed of barium, vanadium, and oxygen. It exhibits semiconducting electronic properties, making it an interesting subject for materials scientists exploring transition metal oxides with potential for charge transport applications. The compound is characterized by a structural complexity that has been documented across multiple databases, reflecting its significance in solid-state chemistry.
As a near-hull material, BaV3O8 is considered likely to be synthesizable under appropriate laboratory conditions. Its thermodynamic stability suggests it occupies a favorable energy landscape, which is essential for researchers aiming to isolate and characterize new inorganic phases for future technological integration.
Key Properties
Cross-validated computational properties for BaV3O8, 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 BaV3O8. 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 BaV3O8, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 0.29 | 0.0000 | -2.738 | — |
| — | — | 1.78 | 0.0090 | -2.600 | — |
| P21/m (No. 11) | monoclinic | 1.91 | 0.0160 | -8.364 | 4.27 |
| — | — | 1.90 | 0.0459 | -2.564 | — |
| P21/m (No. 11) | monoclinic | — | — | — | 4.17 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.05 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.46 |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaV3O8.
Applications
Where BaV3O8 is used.
Frequently Asked Questions
Common questions about BaV3O8, answered from cross-validated data.
What is BaV3O8?
BaV3O8 is a semiconducting barium vanadium oxide that is considered a viable candidate for experimental synthesis.
What is BaV3O8 used for?
What is the band gap of BaV3O8?
Is BaV3O8 a metal, semiconductor, or insulator?
Is BaV3O8 thermodynamically stable?
What is the crystal structure of BaV3O8?
How many polymorphs of BaV3O8 are known?
How is BaV3O8 synthesized?
What elements does BaV3O8 contain?
Where does the data for BaV3O8 come from?
How It Compares
As a unique barium-vanadium oxide system, BaV3O8 serves as a distinct member of the broader family of vanadium-based compounds. While many vanadium oxides are known for their varied oxidation states and structural versatility, this specific stoichiometry offers a specialized framework that distinguishes it from simpler binary or ternary oxides within the class.
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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