MgCuO2
MgCuO2 is a stable, semiconducting spinel oxide used in catalytic research for its unique structural and electronic properties.
About MgCuO2
MgCuO2 is a semiconducting member of the spinel oxide catalyst family. Its position on the convex hull indicates that it is a thermodynamically stable phase, making it a robust candidate for catalytic applications where structural durability is essential. The material has been extensively characterized across multiple databases, reflecting significant interest in its potential utility. As a complex oxide, it leverages the synergistic electronic properties of copper and magnesium to facilitate chemical transformations. Its stability and semiconducting nature allow it to participate in redox-active processes, positioning it as a functional material for advanced catalytic research.
Key Properties
Cross-validated computational properties for MgCuO2, 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.
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.
Reported Structures
Lowest-energy structures reported for MgCuO2, 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. |
|---|---|---|---|---|---|
| Pbcm (No. 57) | orthorhombic | 0.31 | 0.0000 | -5.726 | 5.13 |
| I41/amd (No. 141) | tetragonal | 0.46 | 0.0372 | -5.689 | 4.44 |
| I41/a (No. 88) | tetragonal | 0.26 | 0.0408 | -5.685 | 4.75 |
| Cmme (No. 67) | orthorhombic | 0.00 | 0.0427 | -5.854 | 5.12 |
| R3m (No. 160) | trigonal | 0.00 | 0.0651 | -5.661 | 4.72 |
| P3m1 (No. 156) | trigonal | 0.00 | 0.0746 | -5.651 | 4.73 |
| Cm (No. 8) | monoclinic | 0.00 | 0.0748 | -5.651 | 4.74 |
| Cm (No. 8) | monoclinic | 0.00 | 0.0792 | -5.647 | 4.74 |
| P3m1 (No. 156) | trigonal | 0.00 | 0.0794 | -5.647 | 4.74 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0796 | -5.817 | 5.04 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.0841 | -5.813 | 4.87 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0894 | -5.637 | 5.26 |
Applications
Where MgCuO2 is used.
Frequently Asked Questions
Common questions about MgCuO2, answered from cross-validated data.
What is MgCuO2?
MgCuO2 is a stable, semiconducting spinel oxide used in catalytic research for its unique structural and electronic properties.
What is MgCuO2 used for?
What is the band gap of MgCuO2?
Is MgCuO2 a metal, semiconductor, or insulator?
Is MgCuO2 thermodynamically stable?
What is the crystal structure of MgCuO2?
What is the density of MgCuO2?
How many polymorphs of MgCuO2 are known?
What elements does MgCuO2 contain?
Where does the data for MgCuO2 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the broader class of oxide catalysts, MgCuO2 occupies a distinct niche compared to simple binary oxides like CuO or ZnO. While simple oxides are frequently studied for their basic catalytic activity, the spinel structure of MgCuO2 provides a more complex coordination environment that can tune the surface reactivity compared to standard spinel hosts like MgAl2O4 or perovskite-structured alternatives like LaNiO3.
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).
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