CrCuO4
CrCuO4 is a metastable, semiconducting spinel oxide used primarily in advanced catalytic research.
About CrCuO4
CrCuO4 is a semiconducting spinel oxide that represents a specialized member of the transition metal oxide family. Due to its metastable nature, it serves as a subject of significant interest for researchers investigating non-equilibrium phase synthesis and complex catalytic surface reactions. Its unique electronic structure makes it a candidate for advanced chemical processing applications where specific oxidation states are required. The material is primarily studied for its potential to facilitate redox-active transformations in industrial catalysis. Its structural complexity allows for tunable properties, which are essential for developing next-generation catalytic materials that operate under challenging conditions.
Key Properties
Cross-validated computational properties for CrCuO4, aggregated across 4 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 CrCuO4. 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 CrCuO4, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -1.461 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -1.461 | — |
| — | — | 0.99 | 0.0038 | -1.352 | — |
| Cmcm (No. 63) | orthorhombic | 0.16 | 0.0413 | -6.943 | 4.05 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0676 | -6.916 | 3.68 |
| Cmcm (No. 63) | orthorhombic | — | — | — | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting CrCuO4.
Applications
Where CrCuO4 is used.
Frequently Asked Questions
Common questions about CrCuO4, answered from cross-validated data.
What is CrCuO4?
CrCuO4 is a metastable, semiconducting spinel oxide used primarily in advanced catalytic research.
What is CrCuO4 used for?
What is the band gap of CrCuO4?
Is CrCuO4 a metal, semiconductor, or insulator?
Is CrCuO4 thermodynamically stable?
What is the crystal structure of CrCuO4?
How many polymorphs of CrCuO4 are known?
How is CrCuO4 synthesized?
What elements does CrCuO4 contain?
Where does the data for CrCuO4 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse landscape of spinel and transition metal oxides, CrCuO4 occupies a distinct niche compared to highly stable, widely used insulators like MgAl2O4 or simple binary oxides like NiO and ZnO. While materials such as LaMnO3 and LaNiO3 are frequently utilized for their robust perovskite-based catalytic performance, CrCuO4 offers a different structural framework that provides unique active sites for surface interactions, positioning it as a specialized alternative in the broader class of oxide catalysts.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- 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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