As3B3Ba3O15
As3B3Ba3O15 is a stable, wide-gap insulating inorganic compound containing arsenic, boron, barium, and oxygen.
About As3B3Ba3O15
As3B3Ba3O15 is a complex inorganic compound composed of arsenic, boron, barium, and oxygen. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement of these elements within the solid state.
This material functions as a wide-gap insulator, a characteristic that often makes such mixed-anion frameworks interesting for specialized optical or dielectric applications. Its structural stability suggests potential for integration into advanced material synthesis workflows.
Key Properties
Cross-validated computational properties for As3B3Ba3O15, 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 As3B3Ba3O15, 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. |
|---|---|---|---|---|---|
| P3121 (No. 152) | trigonal | 3.54 | 0.0000 | -7.377 | 4.37 |
| No. 0 | unknown | — | — | — | 1.55 |
| P31 (No. 144) | — | — | — | — | — |
Applications
Where As3B3Ba3O15 is used.
Frequently Asked Questions
Common questions about As3B3Ba3O15, answered from cross-validated data.
What is As3B3Ba3O15?
As3B3Ba3O15 is a stable, wide-gap insulating inorganic compound containing arsenic, boron, barium, and oxygen.
What is As3B3Ba3O15 used for?
What is the band gap of As3B3Ba3O15?
Is As3B3Ba3O15 a metal, semiconductor, or insulator?
Is As3B3Ba3O15 thermodynamically stable?
What is the crystal structure of As3B3Ba3O15?
What is the density of As3B3Ba3O15?
How many polymorphs of As3B3Ba3O15 are known?
What elements does As3B3Ba3O15 contain?
Where does the data for As3B3Ba3O15 come from?
How It Compares
As3B3Ba3O15 occupies a unique position as a stable quaternary oxide, serving as a representative example of how barium can stabilize complex borate-arsenate frameworks. While it stands as an individual entry in its class, its stability profile distinguishes it as a reliable candidate for further investigation into its electronic and optical properties.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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