MgMoO3
Magnesium molybdenum trioxide is a complex oxide material studied for its structural and electronic properties. It is primarily utilized in academic research to explore potential applications in catalysis and advanced electronic components.
MgMoO
Overview
Key Properties
Cross-validated computational properties for MgMoO3, 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.
0.07–0.99 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.
0.060 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
18
3 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for MgMoO3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.07 | 0.0599 | -7.832 | 4.99 |
| P1 (No. 1) | triclinic | 0.99 | 0.0770 | -8.181 | 4.36 |
| P1 (No. 1) | triclinic | 0.66 | 0.0819 | -8.176 | 4.28 |
| P1 (No. 1) | triclinic | 0.37 | 0.1003 | -8.158 | 3.49 |
| Pm (No. 6) | monoclinic | 0.00 | 0.1007 | -8.157 | 4.01 |
| P1 (No. 1) | triclinic | 0.21 | 0.1357 | -8.122 | 3.51 |
| Pc (No. 7) | monoclinic | 0.88 | 0.1365 | -8.031 | 4.65 |
| Pm (No. 6) | monoclinic | 0.00 | 0.1399 | -8.118 | 3.88 |
| Pm (No. 6) | monoclinic | 0.00 | 0.1486 | -8.019 | 4.19 |
| P1 (No. 1) | triclinic | 0.67 | 0.1488 | -8.109 | 4.02 |
| Pm (No. 6) | monoclinic | 0.00 | 0.1851 | -8.073 | 4.08 |
| Amm2 (No. 38) | orthorhombic | 0.17 | 0.2239 | -7.944 | 4.01 |
Uses
Applications
Where MgMoO3 is used.
Catalysis researchSolid-state electronics developmentMaterials science investigations
Reference
Frequently Asked Questions
Common questions about MgMoO3, answered from cross-validated data.
What is MgMoO3?
Magnesium molybdenum trioxide is a complex oxide material studied for its structural and electronic properties. It is primarily utilized in academic research to explore potential applications in catalysis and advanced electronic components.
More questions
What is MgMoO3 used for?
MgMoO3 is used in catalysis research, solid-state electronics development, and materials science investigations.
What is the band gap of MgMoO3?
MgMoO3 has a DFT-computed band gap of 0.07–0.99 eV across 18 reported structures.
Is MgMoO3 a metal, semiconductor, or insulator?
With a band gap up to 0.99 eV it is a semiconductor.
Is MgMoO3 thermodynamically stable?
MgMoO3 has a lowest energy above hull of 0.060 eV/atom (metastable).
What is the crystal structure of MgMoO3?
The lowest-energy reported polymorph of MgMoO3 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of MgMoO3?
The computed density of the ground-state structure of MgMoO3 is 4.99 g/cm³.
How many polymorphs of MgMoO3 are known?
18 structures of MgMoO3 are reported across 3 databases, spanning 7 distinct space groups.
What elements does MgMoO3 contain?
MgMoO3 contains Mg, Mo, and O (3 elements).
Where does the data for MgMoO3 come from?
MgMoO3 data is cross-referenced from materials_project, jarvis, mpaloe.
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).
- mpaloe — Data from mpaloe.
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