AlCuO3
AlCuO3 is a metastable, semiconducting ternary oxide utilized in materials science research for its unique structural and electronic properties in catalytic applications.
About AlCuO3
AlCuO3 is a semiconducting oxide that belongs to the broader family of spinel-related materials. As a metastable phase, it represents a unique structural configuration that offers distinct electronic properties for researchers investigating complex metal-oxide systems. Its composition, involving aluminum and copper, positions it as an intriguing candidate for specialized catalytic applications where specific surface reactivity is required. Given the diversity of structures reported for this stoichiometry, it remains a subject of significant interest for materials scientists exploring non-equilibrium phases. The material's electronic nature suggests potential utility in applications where charge transport and surface interaction are critical, bridging the gap between simple binary oxides and more complex perovskite-like catalysts.
Key Properties
Cross-validated computational properties for AlCuO3, 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 AlCuO3. 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 AlCuO3, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.35 | 0.0833 | -6.594 | 4.64 |
| P21/c (No. 14) | monoclinic | 0.34 | 0.0914 | -1.859 | — |
| R-3 (No. 148) | trigonal | 0.22 | 0.1094 | -6.568 | 4.90 |
| R-3 (No. 148) | trigonal | 0.11 | 0.1174 | -1.833 | — |
| P63cm (No. 185) | hexagonal | 0.00 | 0.1661 | -6.511 | 4.76 |
| P63cm (No. 185) | hexagonal | 0.00 | 0.1765 | -1.774 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.1816 | -6.495 | 4.76 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.2013 | -6.476 | 4.74 |
| — | — | 0.00 | 0.2761 | -1.694 | — |
| — | — | 0.00 | 0.3572 | -1.613 | — |
| — | — | 0.00 | 0.5726 | -1.398 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 1.2902 | -5.387 | 4.54 |
Applications
Where AlCuO3 is used.
Frequently Asked Questions
Common questions about AlCuO3, answered from cross-validated data.
What is AlCuO3?
AlCuO3 is a metastable, semiconducting ternary oxide utilized in materials science research for its unique structural and electronic properties in catalytic applications.
What is AlCuO3 used for?
What is the band gap of AlCuO3?
Is AlCuO3 a metal, semiconductor, or insulator?
Is AlCuO3 thermodynamically stable?
What is the crystal structure of AlCuO3?
What is the density of AlCuO3?
How many polymorphs of AlCuO3 are known?
What elements does AlCuO3 contain?
Where does the data for AlCuO3 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse landscape of spinel and perovskite-related oxides, AlCuO3 occupies a distinct niche compared to highly stable insulators like MgAl2O4 or Al2O3. While materials such as LaMnO3 and LaNiO3 are well-characterized for their robust catalytic performance in energy conversion, AlCuO3 is distinguished by its metastable nature, which often provides higher reactivity at the cost of long-term thermodynamic persistence. Unlike the simple binary oxides CuO or ZnO, this ternary compound allows for greater tunability of its electronic environment, making it a compelling subject for comparative studies on how structural complexity influences catalytic efficiency.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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