Ba2O22V12
Ba2O22V12 is a semiconducting barium vanadate oxide that is theoretically stable enough to be synthesized for research applications.
About Ba2O22V12
Ba2O22V12 is a complex oxide featuring barium and vanadium that exhibits semiconducting electronic behavior. Its structural arrangement suggests a specific coordination environment typical of multi-component vanadates, making it a subject of interest for fundamental solid-state research.
As a near-hull compound, it is considered a promising candidate for experimental synthesis. The existence of numerous reported structures across multiple databases highlights its significance as a stable, well-characterized phase within the broader landscape of complex inorganic oxides.
Key Properties
Cross-validated computational properties for Ba2O22V12, 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 Ba2O22V12, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0178 | -8.794 | 4.95 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0360 | -8.775 | 5.29 |
| Cmc21 (No. 36) | orthorhombic | 0.42 | 0.0372 | -8.774 | 4.97 |
| P63mc (No. 186) | hexagonal | 0.00 | 0.0383 | -8.773 | 4.96 |
| P63mc (No. 186) | — | — | — | — | — |
| — | — | — | — | — | 4.93 |
| P63mc (No. 186) | — | — | — | — | — |
| P63mc (No. 186) | — | — | — | — | — |
| P3m1 (No. 156) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| P63mc (No. 186) | — | — | — | — | — |
| P63mc (No. 186) | — | — | — | — | — |
Applications
Where Ba2O22V12 is used.
Frequently Asked Questions
Common questions about Ba2O22V12, answered from cross-validated data.
What is Ba2O22V12?
Ba2O22V12 is a semiconducting barium vanadate oxide that is theoretically stable enough to be synthesized for research applications.
What is Ba2O22V12 used for?
What is the band gap of Ba2O22V12?
Is Ba2O22V12 a metal, semiconductor, or insulator?
Is Ba2O22V12 thermodynamically stable?
What is the crystal structure of Ba2O22V12?
What is the density of Ba2O22V12?
How many polymorphs of Ba2O22V12 are known?
What elements does Ba2O22V12 contain?
Where does the data for Ba2O22V12 come from?
How It Compares
As a unique phase within the barium-vanadium-oxygen system, this compound serves as a distinct structural archetype. Its thermodynamic proximity to the stability hull distinguishes it as a viable target for materials discovery compared to more elusive or highly unstable complex oxides.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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