AlO3
AlO3 is a semiconducting, thermodynamically unstable oxide phase that belongs to the broader category of spinel-related catalytic materials.
About AlO3
AlO3 is a semiconducting oxide material categorized within the spinel oxide catalyst class. Despite its structural complexity and the significant number of reported configurations, it is characterized as thermodynamically unstable, sitting above the energy hull in standard computational models.
Its identity as a potential catalyst makes it a subject of interest for researchers investigating non-equilibrium oxide phases. While it shares elemental components with more stable oxides, its specific electronic character and metastable nature distinguish it as a unique candidate for specialized catalytic studies.
Key Properties
Cross-validated computational properties for AlO3, 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 AlO3. 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 AlO3, 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. |
|---|---|---|---|---|---|
| C2 (No. 5) | monoclinic | 2.32 | 0.3860 | -6.403 | 3.04 |
| R-3c (No. 167) | trigonal | 0.00 | 0.5539 | -6.235 | 2.45 |
| R-3c (No. 167) | trigonal | 0.00 | 0.5544 | -6.235 | 2.45 |
| P-31m (No. 162) | trigonal | 0.00 | 0.6550 | -6.134 | 2.43 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.6655 | -6.123 | 2.21 |
| C2/c (No. 15) | monoclinic | 0.00 | 0.6797 | -6.109 | 2.22 |
| P-1 (No. 2) | triclinic | 0.00 | 0.6801 | -6.109 | 2.17 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.8618 | -5.927 | 2.12 |
| P-1 (No. 2) | triclinic | 0.00 | 0.8786 | -5.910 | 2.11 |
| Pbca (No. 61) | orthorhombic | 0.00 | 0.9106 | -5.878 | 2.32 |
| C2 (No. 5) | Monoclinic | — | — | — | 2.57 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.28 |
Applications
Where AlO3 is used.
Frequently Asked Questions
Common questions about AlO3, answered from cross-validated data.
What is AlO3?
AlO3 is a semiconducting, thermodynamically unstable oxide phase that belongs to the broader category of spinel-related catalytic materials.
What is AlO3 used for?
What is the band gap of AlO3?
Is AlO3 a metal, semiconductor, or insulator?
Is AlO3 thermodynamically stable?
What is the crystal structure of AlO3?
What is the density of AlO3?
How many polymorphs of AlO3 are known?
What elements does AlO3 contain?
Where does the data for AlO3 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike the highly stable and widely utilized MgAl2O4 or the common Al2O3, AlO3 exists as a metastable phase, making it significantly more challenging to synthesize and maintain than its more robust siblings like ZnO or NiO.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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