AlCoO3
AlCoO3 is a metastable semiconducting oxide utilized in research regarding oxygen-evolution catalysis.
About AlCoO3
AlCoO3 is a semiconducting oxide that functions within the broader category of oxygen-evolution catalysts. As a metastable phase, it represents a complex structural arrangement of aluminum, cobalt, and oxygen, drawing significant interest from researchers investigating non-equilibrium material states for catalytic applications.
Its electronic character as a semiconductor makes it a subject of study for potential integration into electrochemical systems where charge transfer is critical. The material is currently documented through a diverse array of structural configurations, highlighting its role as a specialized candidate for advanced catalytic research.
Key Properties
Cross-validated computational properties for AlCoO3, 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 AlCoO3. 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 AlCoO3, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 1.16 | 0.0310 | -2.187 | — |
| R-3 (No. 148) | trigonal | 2.58 | 0.0314 | -7.454 | 5.05 |
| C2/c (No. 15) | monoclinic | 0.74 | 0.0788 | -2.140 | — |
| C2/c (No. 15) | monoclinic | 0.86 | 0.1016 | -7.384 | 4.45 |
| P-1 (No. 2) | triclinic | 0.35 | 0.1048 | -7.381 | 4.77 |
| P1 (No. 1) | triclinic | 0.26 | 0.1161 | -7.370 | 4.76 |
| — | — | 0.49 | 0.1407 | -2.120 | — |
| Pnma (No. 62) | orthorhombic | 0.26 | 0.1561 | -2.062 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.1701 | -2.048 | — |
| Pnma (No. 62) | orthorhombic | 1.16 | 0.1820 | -7.304 | 5.19 |
| P63cm (No. 185) | hexagonal | 0.00 | 0.2388 | -7.247 | 4.55 |
| P1 (No. 1) | triclinic | 0.00 | 0.2507 | -7.235 | 4.43 |
Applications
Where AlCoO3 is used.
Frequently Asked Questions
Common questions about AlCoO3, answered from cross-validated data.
What is AlCoO3?
AlCoO3 is a metastable semiconducting oxide utilized in research regarding oxygen-evolution catalysis.
What is AlCoO3 used for?
What is the band gap of AlCoO3?
Is AlCoO3 a metal, semiconductor, or insulator?
Is AlCoO3 thermodynamically stable?
What is the crystal structure of AlCoO3?
How many polymorphs of AlCoO3 are known?
What elements does AlCoO3 contain?
Where does the data for AlCoO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxygen-evolution catalysts, AlCoO3 occupies a distinct niche compared to more conventional, highly stable oxides like NiO or LiCoO2. While many of its siblings, such as LaMnO3 or BiFeO3, are widely characterized for their robust perovskite-related frameworks, AlCoO3 is distinguished by its metastable nature, which provides a unique structural landscape for testing catalytic activity compared to the more thermodynamically settled members of the group.
Related Compounds
Other Oxide Oxygen-Evolution 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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