As4B4Ba4F40
As4B4Ba4F40 is a thermodynamically stable, wide-gap insulating compound composed of arsenic, boron, barium, and fluorine.
About As4B4Ba4F40
As4B4Ba4F40 is a complex inorganic compound characterized by its wide-gap insulating electronic nature. Its presence on the thermodynamic convex hull indicates high structural stability, marking it as a robust candidate for fundamental materials research.
With multiple reported structural variations across various databases, this compound represents a significant point of interest for crystallographers. Its unique combination of arsenic, boron, barium, and fluorine suggests specialized roles in advanced optical or dielectric applications where insulating properties are paramount.
Key Properties
Cross-validated computational properties for As4B4Ba4F40, 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 As4B4Ba4F40, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 5.03 | 0.0000 | -5.666 | 3.25 |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| — | — | — | — | — | 3.29 |
| — | — | — | — | — | 3.29 |
| — | — | — | — | — | 3.29 |
| — | — | — | — | — | 3.28 |
Applications
Where As4B4Ba4F40 is used.
Frequently Asked Questions
Common questions about As4B4Ba4F40, answered from cross-validated data.
What is As4B4Ba4F40?
As4B4Ba4F40 is a thermodynamically stable, wide-gap insulating compound composed of arsenic, boron, barium, and fluorine.
What is As4B4Ba4F40 used for?
What is the band gap of As4B4Ba4F40?
Is As4B4Ba4F40 a metal, semiconductor, or insulator?
Is As4B4Ba4F40 thermodynamically stable?
What is the crystal structure of As4B4Ba4F40?
What is the density of As4B4Ba4F40?
How many polymorphs of As4B4Ba4F40 are known?
What elements does As4B4Ba4F40 contain?
Where does the data for As4B4Ba4F40 come from?
How It Compares
As a structurally distinct inorganic material, As4B4Ba4F40 serves as a unique reference point for complex fluoride-based systems. While it lacks direct structural siblings in this specific classification, its stability and insulating character distinguish it as a specialized material within the broader landscape of multi-element inorganic insulators.
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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