MgMoO2
This compound is a complex oxide containing magnesium and molybdenum. It is primarily studied for its structural properties and potential roles in advanced materials research.
MgMoO
Overview
Key Properties
Cross-validated computational properties for MgMoO2, 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.
0.15–2.30 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.
0.016 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.
Near hull (likely stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
32
2 databases, 14 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for MgMoO2, 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. |
|---|---|---|---|---|---|
| Fd-3m (No. 227) | cubic | 2.30 | 0.0157 | -8.311 | 4.87 |
| R-3m (No. 166) | trigonal | 1.93 | 0.0315 | -8.295 | 4.97 |
| Cm (No. 8) | monoclinic | 1.64 | 0.0512 | -8.276 | 4.87 |
| P1 (No. 1) | triclinic | 1.28 | 0.0863 | -8.240 | 4.89 |
| C2/m (No. 12) | monoclinic | 0.54 | 0.0946 | -8.513 | 5.13 |
| R3m (No. 160) | trigonal | 1.19 | 0.1153 | -8.211 | 4.87 |
| Cmcm (No. 63) | orthorhombic | 1.30 | 0.1363 | -8.190 | 5.30 |
| Pbcm (No. 57) | orthorhombic | 1.34 | 0.1377 | -8.189 | 5.30 |
| Pnma (No. 62) | orthorhombic | 1.91 | 0.1426 | -8.184 | 5.32 |
| P1 (No. 1) | triclinic | 0.15 | 0.1431 | -8.465 | 4.42 |
| C2/m (No. 12) | monoclinic | 1.23 | 0.1669 | -8.160 | 4.70 |
| Imma (No. 74) | orthorhombic | 1.19 | 0.1883 | -8.138 | 4.99 |
Uses
Applications
Where MgMoO2 is used.
Materials science researchCatalysis studiesSolid-state chemistry investigations
Reference
Frequently Asked Questions
Common questions about MgMoO2, answered from cross-validated data.
What is MgMoO2?
This compound is a complex oxide containing magnesium and molybdenum. It is primarily studied for its structural properties and potential roles in advanced materials research.
More questions
What is MgMoO2 used for?
MgMoO2 is used in materials science research, catalysis studies, and solid-state chemistry investigations.
What is the band gap of MgMoO2?
MgMoO2 has a DFT-computed band gap of 0.15–2.30 eV across 32 reported structures.
Is MgMoO2 a metal, semiconductor, or insulator?
With a band gap up to 2.30 eV it is a semiconductor.
Is MgMoO2 thermodynamically stable?
MgMoO2 has a lowest energy above hull of 0.016 eV/atom (near hull (likely stable)).
What is the crystal structure of MgMoO2?
The lowest-energy reported polymorph of MgMoO2 is cubic symmetry, space group Fd-3m (No. 227).
What is the density of MgMoO2?
The computed density of the ground-state structure of MgMoO2 is 4.87 g/cm³.
How many polymorphs of MgMoO2 are known?
32 structures of MgMoO2 are reported across 2 databases, spanning 14 distinct space groups.
What elements does MgMoO2 contain?
MgMoO2 contains Mg, Mo, and O (3 elements).
Where does the data for MgMoO2 come from?
MgMoO2 data is cross-referenced from materials_project, mpaloe.
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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