Cr2CuO4
Cr2CuO4 is a semimetallic spinel oxide catalyst that is theoretically stable enough to be synthesized for advanced material applications.
About Cr2CuO4
Cr2CuO4 is a complex spinel oxide catalyst characterized by its near-semimetallic electronic structure. Its position near the thermodynamic stability hull suggests it is a viable candidate for experimental synthesis and structural characterization in catalytic research.
As a member of the spinel oxide family, this compound is studied for its potential to facilitate chemical transformations. Its unique electronic nature makes it an interesting subject for exploring charge transfer processes in catalytic applications.
Key Properties
Cross-validated computational properties for Cr2CuO4, 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 Cr2CuO4. 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 Cr2CuO4, 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. |
|---|---|---|---|---|---|
| — | — | 0.46 | 0.0000 | -2.034 | — |
| — | — | 0.55 | 0.0001 | -2.033 | — |
| — | — | 0.44 | 0.0013 | -2.032 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0178 | -1.792 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0180 | -1.792 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0181 | -1.791 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0181 | -1.791 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0181 | -1.792 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0182 | -1.791 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0224 | -8.108 | 5.38 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0234 | -8.107 | 5.11 |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0246 | -8.106 | 5.13 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Cr2CuO4.
Applications
Where Cr2CuO4 is used.
Frequently Asked Questions
Common questions about Cr2CuO4, answered from cross-validated data.
What is Cr2CuO4?
Cr2CuO4 is a semimetallic spinel oxide catalyst that is theoretically stable enough to be synthesized for advanced material applications.
What is Cr2CuO4 used for?
What is the band gap of Cr2CuO4?
Is Cr2CuO4 a metal, semiconductor, or insulator?
Is Cr2CuO4 thermodynamically stable?
What is the crystal structure of Cr2CuO4?
What is the density of Cr2CuO4?
How many polymorphs of Cr2CuO4 are known?
How is Cr2CuO4 synthesized?
What elements does Cr2CuO4 contain?
Where does the data for Cr2CuO4 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse landscape of spinel and transition metal oxides, Cr2CuO4 occupies a distinct niche compared to simpler binary oxides like CuO or ZnO. While materials such as LaMnO3 or LaNiO3 are often highlighted for their perovskite-based catalytic activity, Cr2CuO4 offers a different structural framework that may provide unique active sites for surface reactions.
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)
- 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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