ZnCuO2
ZnCuO2 is a thermodynamically stable, semiconducting spinel oxide used in catalytic research.
About ZnCuO2
ZnCuO2 is a semiconducting oxide that sits firmly on the convex hull, indicating significant thermodynamic stability. As a member of the spinel oxide catalyst family, it leverages the synergistic electronic interactions between zinc and copper to facilitate complex chemical transformations.
This material is of particular interest in catalytic research where stable, semiconducting oxides are required to drive specific redox reactions. Its structural robustness allows it to maintain integrity under demanding processing conditions, making it a candidate for high-performance catalytic applications.
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.
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 ZnCuO2. 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 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 0.00 | 0.1863 | -4.994 | 5.48 |
| P1 (No. 1) | triclinic | 0.00 | 0.1952 | -4.985 | 5.56 |
| P-1 (No. 2) | triclinic | 0.00 | 0.2083 | -4.972 | 5.45 |
| — | — | 0.00 | 0.2226 | -1.018 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.2226 | -4.958 | 5.41 |
| — | — | 0.00 | 0.2246 | -1.016 | — |
| — | — | 0.00 | 0.2282 | -1.012 | — |
| P1 (No. 1) | triclinic | — | — | — | 5.81 |
| P1 (No. 1) | triclinic | — | — | — | 5.56 |
| P1 (No. 1) | triclinic | — | — | — | 5.77 |
| P1 (No. 1) | triclinic | — | — | — | 5.68 |
| P1 (No. 1) | triclinic | — | — | — | 5.48 |
Synthesis Routes
Literature-extracted synthesis procedures targeting ZnCuO2.
Applications
Where ZnCuO2 is used.
Frequently Asked Questions
Common questions about ZnCuO2, answered from cross-validated data.
What is ZnCuO2?
ZnCuO2 is a thermodynamically stable, semiconducting spinel oxide used in catalytic research.
What is ZnCuO2 used for?
What is the band gap of ZnCuO2?
Is ZnCuO2 a metal, semiconductor, or insulator?
Is ZnCuO2 thermodynamically stable?
What is the crystal structure of ZnCuO2?
What is the density of ZnCuO2?
How many polymorphs of ZnCuO2 are known?
How is ZnCuO2 synthesized?
What elements does ZnCuO2 contain?
Where does the data for ZnCuO2 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike binary oxides such as ZnO or CuO, which often serve as foundational reference materials, ZnCuO2 integrates multiple metallic cations to tune its electronic landscape. While complex perovskites like LaMnO3 are frequently studied for their magnetic and electronic versatility, ZnCuO2 offers a distinct spinel-based framework that provides a different pathway for surface-mediated catalysis.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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