Al2B2BaO7
Al2B2BaO7 is a thermodynamically stable, wide-gap insulating oxide composed of aluminum, boron, barium, and oxygen.
About Al2B2BaO7
Al2B2BaO7 is a complex oxide featuring aluminum, boron, barium, and oxygen. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration of these elements that maintains structural integrity under standard conditions. Its electronic character is defined by a wide band gap, classifying it as a highly insulating material. This combination of stability and insulating behavior makes it a significant subject for researchers investigating advanced inorganic dielectrics and optical materials. The compound is documented across multiple structural databases, reflecting its status as a well-defined crystalline phase within the broader landscape of complex borate-aluminate oxides.
Key Properties
Cross-validated computational properties for Al2B2BaO7, 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 Al2B2BaO7, 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. |
|---|---|---|---|---|---|
| R32 (No. 155) | trigonal | 4.65 | 0.0000 | -8.036 | 2.93 |
| — | — | — | — | — | 1.89 |
| — | — | — | — | — | — |
Applications
Where Al2B2BaO7 is used.
Frequently Asked Questions
Common questions about Al2B2BaO7, answered from cross-validated data.
What is Al2B2BaO7?
Al2B2BaO7 is a thermodynamically stable, wide-gap insulating oxide composed of aluminum, boron, barium, and oxygen.
What is Al2B2BaO7 used for?
What is the band gap of Al2B2BaO7?
Is Al2B2BaO7 a metal, semiconductor, or insulator?
Is Al2B2BaO7 thermodynamically stable?
What is the crystal structure of Al2B2BaO7?
What is the density of Al2B2BaO7?
How many polymorphs of Al2B2BaO7 are known?
What elements does Al2B2BaO7 contain?
Where does the data for Al2B2BaO7 come from?
How It Compares
As a thermodynamically stable oxide, Al2B2BaO7 serves as a benchmark for structural stability within its chemical system. While it shares common constituent elements with various other borate-aluminate compounds, its specific stoichiometry and structural arrangement distinguish it as a unique, energetically favorable phase that remains resilient against decomposition.
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).
- alexandria — Data from alexandria.
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