MgCuO
This compound is a mixed metal oxide containing magnesium and copper. It is primarily studied in materials science research for its structural properties and potential roles in advanced electronic or magnetic material development.
Overview
Key Properties
Cross-validated computational properties for MgCuO, 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.
0.90 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.
0.152 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.
Above hull
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
13
2 databases, 11 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for MgCuO, 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. |
|---|---|---|---|---|---|
| Pm (No. 6) | monoclinic | 0.00 | 0.1519 | -5.338 | 4.66 |
| Cm (No. 8) | monoclinic | 0.87 | 0.1867 | -5.360 | 4.61 |
| P-1 (No. 2) | triclinic | 0.90 | 0.2011 | -5.346 | 3.37 |
| P3m1 (No. 156) | trigonal | 0.00 | 0.2525 | -5.294 | 4.63 |
| P-1 (No. 2) | triclinic | 0.85 | 0.3247 | -5.222 | 3.65 |
| I-4m2 (No. 119) | tetragonal | 0.00 | 0.4185 | -5.128 | 4.82 |
| C2 (No. 5) | monoclinic | 0.00 | 0.4195 | -5.128 | 4.81 |
| P-4m2 (No. 115) | tetragonal | 0.00 | 0.5420 | -5.005 | 4.44 |
| C2 (No. 5) | monoclinic | 0.00 | 0.5432 | -5.004 | 4.49 |
| Pmmm (No. 47) | orthorhombic | 0.00 | 0.6273 | -4.920 | 3.79 |
| P2/m (No. 10) | monoclinic | 0.00 | 0.6336 | -4.913 | 3.92 |
| P-6m2 (No. 187) | — | — | — | — | — |
Uses
Applications
Where MgCuO is used.
Materials science researchSolid-state chemistry studiesCatalysis research
Reference
Frequently Asked Questions
Common questions about MgCuO, answered from cross-validated data.
What is MgCuO?
This compound is a mixed metal oxide containing magnesium and copper. It is primarily studied in materials science research for its structural properties and potential roles in advanced electronic or magnetic material development.
More questions
What is MgCuO used for?
MgCuO is used in materials science research, solid-state chemistry studies, and catalysis research.
What is the band gap of MgCuO?
MgCuO has a DFT-computed band gap of 0.90 eV across 13 reported structures.
Is MgCuO a metal, semiconductor, or insulator?
With a band gap up to 0.90 eV it is a semiconductor.
Is MgCuO thermodynamically stable?
MgCuO has a lowest energy above hull of 0.152 eV/atom (above hull).
What is the crystal structure of MgCuO?
The lowest-energy reported polymorph of MgCuO is monoclinic symmetry, space group Pm (No. 6).
What is the density of MgCuO?
The computed density of the ground-state structure of MgCuO is 4.66 g/cm³.
How many polymorphs of MgCuO are known?
13 structures of MgCuO are reported across 2 databases, spanning 11 distinct space groups.
What elements does MgCuO contain?
MgCuO contains Cu, Mg, and O (3 elements).
Where does the data for MgCuO come from?
MgCuO data is cross-referenced from materials_project, jarvis.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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