ZnCuO2
This compound is a mixed-metal oxide containing zinc and copper. It is primarily studied for its potential roles in advanced materials research and catalytic processes.
Overview
Key Properties
Cross-validated computational properties for ZnCuO2, aggregated across 2 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.
0.05–0.63 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
26
2 databases, 13 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for ZnCuO2, 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. |
|---|---|---|---|---|---|
| I41/amd (No. 141) | tetragonal | 0.43 | 0.0000 | -5.308 | 6.14 |
| Cm (No. 8) | monoclinic | 0.00 | 0.0189 | -5.289 | 6.31 |
| Pbcm (No. 57) | orthorhombic | 0.05 | 0.0437 | -5.265 | 6.51 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0456 | -5.263 | 6.33 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0483 | -5.260 | 6.33 |
| I41/a (No. 88) | tetragonal | 0.00 | 0.0500 | -5.258 | 6.21 |
| I41/a (No. 88) | tetragonal | 0.63 | 0.0505 | -5.258 | 6.55 |
| P3m1 (No. 156) | trigonal | 0.00 | 0.0565 | -5.252 | 6.30 |
| P3m1 (No. 156) | trigonal | 0.00 | 0.0608 | -5.247 | 6.39 |
| R3m (No. 160) | trigonal | 0.00 | 0.0695 | -5.239 | 6.31 |
| Cm (No. 8) | monoclinic | 0.00 | 0.0981 | -5.210 | 6.35 |
| Imma (No. 74) | orthorhombic | 0.00 | 0.1133 | -5.195 | 6.29 |
Uses
Applications
Where ZnCuO2 is used.
Catalysis researchMaterials science developmentSemiconductor studies
Reference
Frequently Asked Questions
Common questions about ZnCuO2, answered from cross-validated data.
What is ZnCuO2?
This compound is a mixed-metal oxide containing zinc and copper. It is primarily studied for its potential roles in advanced materials research and catalytic processes.
More questions
What is ZnCuO2 used for?
ZnCuO2 is used in catalysis research, materials science development, and semiconductor studies.
What is the band gap of ZnCuO2?
ZnCuO2 has a DFT-computed band gap of 0.05–0.63 eV across 26 reported structures.
Is ZnCuO2 a metal, semiconductor, or insulator?
With a band gap up to 0.63 eV it is a semiconductor.
Is ZnCuO2 thermodynamically stable?
Yes — ZnCuO2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of ZnCuO2?
The lowest-energy reported polymorph of ZnCuO2 is tetragonal symmetry, space group I41/amd (No. 141).
What is the density of ZnCuO2?
The computed density of the ground-state structure of ZnCuO2 is 6.14 g/cm³.
How many polymorphs of ZnCuO2 are known?
26 structures of ZnCuO2 are reported across 2 databases, spanning 13 distinct space groups.
What elements does ZnCuO2 contain?
ZnCuO2 contains Cu, O, and Zn (3 elements).
Where does the data for ZnCuO2 come from?
ZnCuO2 data is cross-referenced from materials_project, mpaloe.
Explore
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).
- mpaloe — Data from mpaloe.
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