Ba2K8O36V12
Ba2K8O36V12 is a complex, wide-gap insulating oxide containing barium, potassium, and vanadium that is predicted to be stable enough for experimental synthesis.
About Ba2K8O36V12
Ba2K8O36V12 is a complex oxide structure incorporating barium, potassium, and vanadium. As a wide-gap insulating material, it exhibits electronic properties characteristic of highly localized charge carriers within its intricate crystalline framework.
Its status as a near-hull stable compound suggests that it is a viable candidate for laboratory synthesis. The material is of interest to researchers exploring multi-component oxide systems and the structural versatility of vanadium-oxygen frameworks.
Key Properties
Cross-validated computational properties for Ba2K8O36V12, 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 Ba2K8O36V12, 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. |
|---|---|---|---|---|---|
| R3c (No. 161) | trigonal | 3.07 | 0.0014 | -7.674 | 2.75 |
| — | — | — | — | — | 2.72 |
| R3c (No. 161) | — | — | — | — | — |
Applications
Where Ba2K8O36V12 is used.
Frequently Asked Questions
Common questions about Ba2K8O36V12, answered from cross-validated data.
What is Ba2K8O36V12?
Ba2K8O36V12 is a complex, wide-gap insulating oxide containing barium, potassium, and vanadium that is predicted to be stable enough for experimental synthesis.
What is Ba2K8O36V12 used for?
What is the band gap of Ba2K8O36V12?
Is Ba2K8O36V12 a metal, semiconductor, or insulator?
Is Ba2K8O36V12 thermodynamically stable?
What is the crystal structure of Ba2K8O36V12?
What is the density of Ba2K8O36V12?
How many polymorphs of Ba2K8O36V12 are known?
What elements does Ba2K8O36V12 contain?
Where does the data for Ba2K8O36V12 come from?
How It Compares
As a unique multi-component oxide, Ba2K8O36V12 represents a specialized structural arrangement within the broader landscape of complex vanadium-based materials. Its specific stoichiometry and stability profile distinguish it as a distinct phase worthy of investigation for potential functional applications in solid-state chemistry.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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