Cr3CuO8
Cr3CuO8 is a metastable, semiconducting spinel oxide used in materials research for its unique catalytic potential.
About Cr3CuO8
Cr3CuO8 is a specialized member of the spinel oxide catalyst family, characterized by its semiconducting electronic structure. As a metastable phase, it represents a unique configuration within the chromium-copper-oxygen system, offering distinct pathways for chemical interaction compared to more stable oxide phases. Its existence across multiple reported structures underscores its interest in materials science research for potential catalytic applications. The material is primarily studied for its ability to facilitate complex redox reactions, where its specific electronic environment and structural metastability play a critical role in surface activity. By balancing the transition metal interactions between chromium and copper, this compound serves as a platform for investigating advanced catalytic mechanisms in inorganic chemistry.
Key Properties
Cross-validated computational properties for Cr3CuO8, 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 Cr3CuO8. 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 Cr3CuO8, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.09 | 0.0062 | -1.780 | — |
| — | — | 0.55 | 0.0430 | -1.692 | — |
| C2/m (No. 12) | monoclinic | 0.49 | 0.0531 | -7.723 | 3.76 |
| — | — | — | — | — | 3.78 |
Applications
Where Cr3CuO8 is used.
Frequently Asked Questions
Common questions about Cr3CuO8, answered from cross-validated data.
What is Cr3CuO8?
Cr3CuO8 is a metastable, semiconducting spinel oxide used in materials research for its unique catalytic potential.
What is Cr3CuO8 used for?
What is the band gap of Cr3CuO8?
Is Cr3CuO8 a metal, semiconductor, or insulator?
Is Cr3CuO8 thermodynamically stable?
What is the crystal structure of Cr3CuO8?
How many polymorphs of Cr3CuO8 are known?
What elements does Cr3CuO8 contain?
Where does the data for Cr3CuO8 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike the highly stable and widely utilized MgAl2O4 spinel or simple binary oxides like NiO and ZnO, Cr3CuO8 occupies a more complex and metastable niche within the broader class of oxide catalysts. While perovskite-structured materials such as LaMnO3 or LaNiO3 are frequently favored for their robust structural frameworks, Cr3CuO8 offers a different catalytic profile due to its specific spinel-related architecture and semiconducting nature, making it a subject of targeted study for specialized redox-active environments.
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)
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
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