CoCuO2
CoCuO2 is a metastable, semimetallic oxide material primarily investigated for its potential as an efficient oxygen-evolution catalyst.
About CoCuO2
CoCuO2 is a complex oxide belonging to the class of oxygen-evolution catalysts. Characterized by a near-zero-gap electronic structure, this material exhibits semimetallic behavior that is critical for facilitating efficient electron transfer during electrochemical processes.
As a metastable compound, it represents a unique structural configuration within the oxide family. Its ability to participate in oxygen-evolution reactions makes it a subject of significant interest for researchers aiming to optimize catalytic performance in energy conversion and storage technologies.
Key Properties
Cross-validated computational properties for CoCuO2, aggregated across 5 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 CoCuO2. 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 CoCuO2, 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. |
|---|---|---|---|---|---|
| — | — | 1.27 | 0.0000 | -1.110 | — |
| R-3m (No. 166) | trigonal | 0.63 | 0.0000 | -1.036 | — |
| R-3m (No. 166) | trigonal | 0.63 | 0.0000 | -1.036 | — |
| — | — | 0.44 | 0.1077 | -1.003 | — |
| — | — | 0.41 | 0.1109 | -0.999 | — |
| R-3m (No. 166) | trigonal | 0.06 | 0.1274 | -6.262 | 6.36 |
| R-3m (No. 166) | trigonal | — | — | — | 6.36 |
| R-3m (No. 166) | trigonal | — | — | — | 6.53 |
| R-3m (No. 166) | trigonal | — | — | — | 6.38 |
| R-3m (No. 166) | trigonal | — | — | — | 6.69 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CoCuO2.
Applications
Where CoCuO2 is used.
Frequently Asked Questions
Common questions about CoCuO2, answered from cross-validated data.
What is CoCuO2?
CoCuO2 is a metastable, semimetallic oxide material primarily investigated for its potential as an efficient oxygen-evolution catalyst.
What is CoCuO2 used for?
What is the band gap of CoCuO2?
Is CoCuO2 a metal, semiconductor, or insulator?
Is CoCuO2 thermodynamically stable?
What is the crystal structure of CoCuO2?
How many polymorphs of CoCuO2 are known?
How is CoCuO2 synthesized?
What elements does CoCuO2 contain?
Where does the data for CoCuO2 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the broader family of oxygen-evolution catalysts, CoCuO2 occupies a distinct niche compared to more conventional, stable oxides like LiCoO2 or LiMn2O4. While many of its class members are characterized by insulating or semiconducting properties, CoCuO2 stands out for its semimetallic nature, offering a different electronic pathway for catalytic activity compared to the more widely studied, stable perovskite-like structures such as LaMnO3 or LaNiO3.
Related Compounds
Other Oxide Oxygen-Evolution 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.
- 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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