Al2B2Ba2F4O6
Al2B2Ba2F4O6 is a thermodynamically stable, wide-band-gap insulating compound composed of aluminum, boron, barium, fluorine, and oxygen.
About Al2B2Ba2F4O6
Al2B2Ba2F4O6 is a complex inorganic compound characterized by its insulating electronic nature and high thermodynamic stability. As a material residing on the convex hull, it represents a robust phase that maintains structural integrity under standard conditions.
This material is of significant interest in materials science due to its unique combination of aluminum, boron, barium, fluorine, and oxygen. Its wide-band-gap profile suggests potential utility in applications requiring dielectric performance or optical transparency where electronic conductivity must be minimized.
Key Properties
Cross-validated computational properties for Al2B2Ba2F4O6, 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 Al2B2Ba2F4O6, 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. |
|---|---|---|---|---|---|
| P-62c (No. 190) | hexagonal | 6.06 | 0.0000 | -7.419 | 4.48 |
| P63/m (No. 176) | hexagonal | 6.05 | 0.0001 | -7.419 | 4.49 |
| P-62c (No. 190) | — | — | — | — | — |
| P-62c (No. 190) | — | — | — | — | — |
| — | — | — | — | — | 4.42 |
| P63/m (No. 176) | — | — | — | — | — |
Applications
Where Al2B2Ba2F4O6 is used.
Frequently Asked Questions
Common questions about Al2B2Ba2F4O6, answered from cross-validated data.
What is Al2B2Ba2F4O6?
Al2B2Ba2F4O6 is a thermodynamically stable, wide-band-gap insulating compound composed of aluminum, boron, barium, fluorine, and oxygen.
What is Al2B2Ba2F4O6 used for?
What is the band gap of Al2B2Ba2F4O6?
Is Al2B2Ba2F4O6 a metal, semiconductor, or insulator?
Is Al2B2Ba2F4O6 thermodynamically stable?
What is the crystal structure of Al2B2Ba2F4O6?
What is the density of Al2B2Ba2F4O6?
How many polymorphs of Al2B2Ba2F4O6 are known?
What elements does Al2B2Ba2F4O6 contain?
Where does the data for Al2B2Ba2F4O6 come from?
How It Compares
As a structurally distinct inorganic phase, Al2B2Ba2F4O6 occupies a unique position in the landscape of complex fluoroborates. While it currently stands as a singular entity in this specific composition space, its stability and insulating character position it as a foundational reference point for future studies into multi-anionic crystalline frameworks.
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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