AlIO
AlIO is a metastable, semiconducting spinel oxide used in research for its potential catalytic properties.
About AlIO
AlIO is a semiconducting compound classified within the spinel oxide family. As a metastable material, it represents a specialized phase that offers distinct electronic pathways for catalytic processes, distinguishing it from more common, highly stable oxide structures.
Its significance lies in its potential for tuning surface reactivity in chemical transformations. By leveraging its semiconducting nature, researchers investigate this compound to better understand how metastable oxides can facilitate specific catalytic reactions in demanding industrial environments.
Key Properties
Cross-validated computational properties for AlIO, aggregated across 4 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 AlIO. 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 AlIO, 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. |
|---|---|---|---|---|---|
| Pca21 (No. 29) | orthorhombic | 1.67 | 0.0501 | -2.092 | — |
| — | — | 2.96 | 0.0626 | -2.105 | — |
| — | — | 3.07 | 0.1404 | -2.027 | — |
| Pca21 (No. 29) | orthorhombic | 1.67 | 0.1842 | -5.550 | 3.84 |
| — | — | 2.17 | 0.1947 | -1.973 | — |
| — | — | 1.79 | 0.2314 | -1.937 | — |
| — | — | 0.00 | 0.4799 | -1.688 | — |
| — | — | 1.12 | 0.5228 | -1.645 | — |
| — | — | 0.00 | 0.9173 | -1.251 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.72 |
| P-1 (No. 2) | triclinic | — | — | — | 3.69 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.69 |
Applications
Where AlIO is used.
Frequently Asked Questions
Common questions about AlIO, answered from cross-validated data.
What is AlIO?
AlIO is a metastable, semiconducting spinel oxide used in research for its potential catalytic properties.
What is AlIO used for?
What is the band gap of AlIO?
Is AlIO a metal, semiconductor, or insulator?
Is AlIO thermodynamically stable?
What is the crystal structure of AlIO?
How many polymorphs of AlIO are known?
What elements does AlIO contain?
Where does the data for AlIO come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike the highly stable and widely utilized MgAl2O4 or the robust binary oxides like ZnO and NiO, AlIO occupies a more precarious thermodynamic position. While perovskite-type catalysts such as LaMnO3 are frequently optimized for redox stability, AlIO provides a unique, less-explored structural alternative that may offer different active site geometries for specialized catalytic applications.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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