AlBrO
AlBrO is a thermodynamically stable, wide-gap insulating spinel oxide used in structural and catalytic materials research.
About AlBrO
AlBrO is a distinct member of the spinel oxide catalyst family, characterized by its wide-gap insulating electronic nature. As a thermodynamically stable phase located on the convex hull, it represents a robust structural configuration that maintains integrity under various conditions.
Its significance lies in its structural complexity, with multiple reported configurations across major materials databases. This data richness makes it a valuable candidate for researchers investigating the fundamental properties of insulating oxides in catalytic processes.
Key Properties
Cross-validated computational properties for AlBrO, aggregated across 5 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of AlBrO. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for AlBrO, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0508 | -2.363 | — |
| Pca21 (No. 29) | orthorhombic | 3.76 | 0.1732 | -5.849 | 3.30 |
| C2/m (No. 12) | monoclinic | — | — | — | 2.64 |
| C2/m (No. 12) | monoclinic | — | — | 0.000 | — |
| Pmmn (No. 59) | orthorhombic | — | — | — | 3.40 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 6.14 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 4.06 |
Applications
Where AlBrO is used.
Frequently Asked Questions
Common questions about AlBrO, answered from cross-validated data.
What is AlBrO?
AlBrO is a thermodynamically stable, wide-gap insulating spinel oxide used in structural and catalytic materials research.
What is AlBrO used for?
What is the band gap of AlBrO?
Is AlBrO a metal, semiconductor, or insulator?
Is AlBrO thermodynamically stable?
What is the crystal structure of AlBrO?
What is the density of AlBrO?
How many polymorphs of AlBrO are known?
What elements does AlBrO contain?
Where does the data for AlBrO come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike the highly conductive or transition-metal-rich members of the spinel class such as LaNiO3 or LaMnO3, AlBrO functions primarily as a wide-gap insulator. While it shares the structural classification of common oxides like MgAl2O4 or Al2O3, its unique elemental composition provides a different chemical environment for potential catalytic applications compared to the more traditional binary oxides like ZnO or NiO.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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