AlCuO2
AlCuO2 is a thermodynamically stable, semiconducting spinel oxide used in catalytic research and materials science.
About AlCuO2
AlCuO2 is a thermodynamically stable oxide that occupies a unique position within the spinel oxide catalyst class. Its semiconducting electronic character makes it a subject of significant interest for researchers investigating charge transport and surface reactivity in complex metal oxides. The material is well-documented, with numerous reported structures across various databases, highlighting its structural versatility and potential for synthesis in diverse configurations. This compound serves as a critical model for understanding how aluminum and copper interactions dictate the performance of oxide catalysts. Its stability on the convex hull suggests that it is a robust candidate for applications where long-term durability and consistent electronic properties are required under operational conditions.
Key Properties
Cross-validated computational properties for AlCuO2, aggregated across 6 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 AlCuO2. 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 AlCuO2, 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. |
|---|---|---|---|---|---|
| — | — | 2.33 | 0.0000 | -2.332 | — |
| P63/mmc (No. 194) | hexagonal | 2.09 | 0.0000 | -2.305 | — |
| P63/mmc (No. 194) | hexagonal | 2.09 | 0.0000 | -2.305 | — |
| P63/mmc (No. 194) | hexagonal | 1.81 | 0.0000 | -6.853 | 5.15 |
| R-3m (No. 166) | trigonal | 2.06 | 0.0001 | -2.305 | — |
| R-3m (No. 166) | trigonal | 2.07 | 0.0002 | -2.305 | — |
| R-3m (No. 166) | trigonal | 1.81 | 0.0004 | -6.852 | 5.15 |
| — | — | 2.33 | 0.0008 | -2.331 | — |
| — | — | 0.83 | 0.1299 | -2.202 | — |
| — | — | 0.00 | 1.1098 | -1.222 | — |
| P1 (No. 1) | triclinic | — | — | — | 2.99 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 4.96 |
Synthesis Routes
Literature-extracted synthesis procedures targeting AlCuO2.
Applications
Where AlCuO2 is used.
Frequently Asked Questions
Common questions about AlCuO2, answered from cross-validated data.
What is AlCuO2?
AlCuO2 is a thermodynamically stable, semiconducting spinel oxide used in catalytic research and materials science.
What is AlCuO2 used for?
What is the band gap of AlCuO2?
Is AlCuO2 a metal, semiconductor, or insulator?
Is AlCuO2 thermodynamically stable?
What is the crystal structure of AlCuO2?
How many polymorphs of AlCuO2 are known?
How is AlCuO2 synthesized?
What elements does AlCuO2 contain?
Where does the data for AlCuO2 come from?
Related Research
How It Compares
Within the spinel oxide catalysts class.
Within the broader family of spinel and related oxide catalysts, AlCuO2 offers a distinct electronic profile compared to simpler binary oxides like CuO or ZnO. While materials like MgAl2O4 are often studied for their structural stability as inert supports, AlCuO2 integrates the redox-active nature of copper with the structural framework of an aluminate, positioning it as a more complex functional material than traditional insulators like Al2O3 or simple transition metal oxides like 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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