CuGaO2
Copper gallium oxide · Delafossite
CuGaO2 is a thermodynamically stable, semiconducting copper gallium oxide used primarily in advanced catalytic and materials science research.
About Copper gallium oxide
CuGaO2 is a semiconducting oxide that maintains high thermodynamic stability, positioning it as a robust candidate for functional material development. Its structural integrity makes it a reliable subject for researchers investigating electronic and catalytic properties in complex oxides. The compound is primarily utilized in the study of catalytic processes where stable, semiconducting metal oxides are required to facilitate specific chemical transformations. Its presence on the convex hull underscores its durability, ensuring consistent performance in high-demand research environments.
Key Properties
Cross-validated computational properties for Copper gallium oxide, aggregated across 3 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 CuGaO2. 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 CuGaO2, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.78 | 0.0000 | -5.931 | 6.27 |
| R-3m (No. 166) | trigonal | 0.73 | 0.0003 | -5.931 | 6.27 |
| Pna21 (No. 33) | orthorhombic | 0.10 | 0.1520 | -5.779 | 5.57 |
| Pna21 (No. 33) | orthorhombic | — | — | — | 1.44 |
| — | — | — | — | — | 6.05 |
| — | — | — | — | — | 6.05 |
| — | — | — | — | — | 5.95 |
Applications
Where Copper gallium oxide is used.
Frequently Asked Questions
Common questions about Copper gallium oxide, answered from cross-validated data.
What is CuGaO2?
CuGaO2 is a thermodynamically stable, semiconducting copper gallium oxide used primarily in advanced catalytic and materials science research.
What is CuGaO2 used for?
What is the band gap of CuGaO2?
Is CuGaO2 a metal, semiconductor, or insulator?
Is CuGaO2 thermodynamically stable?
What is the crystal structure of CuGaO2?
What is the density of CuGaO2?
How many polymorphs of CuGaO2 are known?
What elements does CuGaO2 contain?
Where does the data for CuGaO2 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse family of spinel-related and complex oxides, CuGaO2 offers a distinct electronic profile compared to simpler binary oxides like CuO or ZnO. While materials like MgAl2O4 are frequently studied for their structural versatility, CuGaO2 is specifically valued for its semiconducting nature, which differentiates it from the more insulating Al2O3 and provides a unique alternative to the perovskite-structured LaMnO3 in catalytic applications.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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