CrCuO2
This compound is a complex oxide containing chromium and copper. It is primarily studied by researchers investigating magnetic properties and structural phase transitions in transition metal oxides.
Overview
Key Properties
Cross-validated computational properties for CrCuO2, aggregated across 3 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.
1.54 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
10
3 databases, 2 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 1.54 | 0.0000 | -7.697 | 5.60 |
| P63/mmc (No. 194) | hexagonal | 1.53 | 0.0006 | -7.696 | 5.60 |
| R-3m (No. 166) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 5.60 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 5.60 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 5.59 |
| R-3m (No. 166) | — | — | — | — | — |
Uses
Applications
Where CrCuO2 is used.
Solid-state physics researchMagnetic materials developmentCatalysis studies
Reference
Frequently Asked Questions
Common questions about CrCuO2, answered from cross-validated data.
What is CrCuO2?
This compound is a complex oxide containing chromium and copper. It is primarily studied by researchers investigating magnetic properties and structural phase transitions in transition metal oxides.
More questions
What is CrCuO2 used for?
CrCuO2 is used in solid-state physics research, magnetic materials development, and catalysis studies.
What is the band gap of CrCuO2?
CrCuO2 has a DFT-computed band gap of 1.54 eV across 10 reported structures.
Is CrCuO2 a metal, semiconductor, or insulator?
With a band gap up to 1.54 eV it is a semiconductor.
Is CrCuO2 thermodynamically stable?
Yes — CrCuO2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of CrCuO2?
The lowest-energy reported polymorph of CrCuO2 is trigonal symmetry, space group R-3m (No. 166).
What is the density of CrCuO2?
The computed density of the ground-state structure of CrCuO2 is 5.60 g/cm³.
How many polymorphs of CrCuO2 are known?
10 structures of CrCuO2 are reported across 3 databases, spanning 2 distinct space groups.
What elements does CrCuO2 contain?
CrCuO2 contains Cr, Cu, and O (3 elements).
Where does the data for CrCuO2 come from?
CrCuO2 data is cross-referenced from materials_project, jarvis, mpaloe.
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Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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