CrCuO2
CrCuO2 is a stable, semiconducting spinel-type oxide used in catalytic research for its robust electronic and structural properties.
About CrCuO2
CrCuO2 is a thermodynamically stable oxide that functions as a semiconductor. Its position on the convex hull underscores its structural integrity, making it a reliable candidate for complex chemical processes where material durability is essential. The compound is part of a diverse family of spinel-related oxides that are frequently investigated for their ability to facilitate redox reactions.
As a member of the spinel oxide catalyst class, this material is valued for its electronic properties which allow for efficient charge transfer during catalytic cycles. Its structural arrangement provides a robust framework that sustains performance under demanding conditions, positioning it as a significant material for research in energy conversion and environmental remediation.
Key Properties
Cross-validated computational properties for CrCuO2, 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 CrCuO2. 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 CrCuO2, 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. |
|---|---|---|---|---|---|
| — | — | 1.79 | 0.0000 | -1.873 | — |
| R-3m (No. 166) | trigonal | 1.56 | 0.0000 | -7.697 | 5.60 |
| P63/mmc (No. 194) | hexagonal | 1.86 | 0.0006 | -7.696 | 5.60 |
| — | — | 1.88 | 0.0008 | -1.872 | — |
| R-3m (No. 166) | trigonal | 1.05 | 0.0060 | -1.577 | — |
| R-3m (No. 166) | trigonal | 1.04 | 0.0060 | -1.577 | — |
| R-3m (No. 166) | trigonal | 1.04 | 0.0060 | -1.577 | — |
| P63/mmc (No. 194) | hexagonal | 1.05 | 0.0064 | -1.577 | — |
| — | — | 1.75 | 0.1533 | -1.720 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.1899 | -1.393 | — |
| R-3m (No. 166) | trigonal | — | — | — | 5.61 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 5.60 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CrCuO2.
Applications
Where CrCuO2 is used.
Frequently Asked Questions
Common questions about CrCuO2, answered from cross-validated data.
What is CrCuO2?
CrCuO2 is a stable, semiconducting spinel-type oxide used in catalytic research for its robust electronic and structural properties.
What is CrCuO2 used for?
What is the band gap of CrCuO2?
Is CrCuO2 a metal, semiconductor, or insulator?
Is CrCuO2 thermodynamically stable?
What is the crystal structure of CrCuO2?
What is the density of CrCuO2?
How many polymorphs of CrCuO2 are known?
How is CrCuO2 synthesized?
What elements does CrCuO2 contain?
Where does the data for CrCuO2 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the broader class of oxide catalysts, CrCuO2 occupies a unique niche compared to binary oxides like CuO or NiO. While simpler oxides often serve as baseline catalysts, the complex stoichiometry of CrCuO2 allows for more nuanced electronic tuning, distinguishing it from the structural stability of the archetypal MgAl2O4 or the perovskite-type behavior seen in LaMnO3.
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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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