Ba3VO5
Ba3VO5 is a semiconducting barium vanadate oxide that is considered a viable candidate for laboratory synthesis.
About Ba3VO5
Ba3VO5 is a complex oxide composed of barium, vanadium, and oxygen. Its electronic character as a semiconductor makes it an interesting subject for studies into the functional properties of ternary transition metal oxides. The material is categorized as near-hull, suggesting it is thermodynamically stable enough to be a viable target for experimental synthesis and characterization.
Because of its structural flexibility and the presence of vanadium in a specific oxidation state, this compound is investigated for its potential role in electronic and catalytic applications. Researchers focus on this material to better understand how structural arrangements in barium-rich oxides influence semiconducting behavior.
Key Properties
Cross-validated computational properties for Ba3VO5, 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.
Reported Structures
Lowest-energy structures reported for Ba3VO5, 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. |
|---|---|---|---|---|---|
| I4/mcm (No. 140) | tetragonal | 1.25 | 0.0129 | -7.292 | 5.65 |
| I4/mcm (No. 140) | — | — | — | — | — |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 5.71 |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 5.51 |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 5.92 |
Applications
Where Ba3VO5 is used.
Frequently Asked Questions
Common questions about Ba3VO5, answered from cross-validated data.
What is Ba3VO5?
Ba3VO5 is a semiconducting barium vanadate oxide that is considered a viable candidate for laboratory synthesis.
What is Ba3VO5 used for?
What is the band gap of Ba3VO5?
Is Ba3VO5 a metal, semiconductor, or insulator?
Is Ba3VO5 thermodynamically stable?
What is the crystal structure of Ba3VO5?
What is the density of Ba3VO5?
How many polymorphs of Ba3VO5 are known?
What elements does Ba3VO5 contain?
Where does the data for Ba3VO5 come from?
How It Compares
As a unique ternary oxide, Ba3VO5 occupies a specialized niche in materials science where its stability and electronic profile allow it to serve as a baseline for exploring the properties of complex barium vanadates.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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