MgMoO3
MgMoO3 is a metastable semiconducting oxide that is primarily studied for its structural diversity and potential in advanced electronic materials research.
About MgMoO3
MgMoO3 is a complex oxide featuring magnesium and molybdenum. As a semiconducting material, it represents a specialized area of study for researchers investigating electronic transitions in transition metal oxides. Its metastable nature makes it a subject of significant interest for synthesis studies, as it exists in a state that requires precise control to maintain its structural integrity. The compound is frequently analyzed within databases to understand the various structural configurations it can adopt under different conditions. This structural diversity highlights its potential for tuning physical properties through synthesis pathways, making it a valuable candidate for fundamental research into oxide behavior. Its electronic character suggests potential utility in specialized semiconductor applications where traditional materials may not offer the desired performance characteristics.
Key Properties
Cross-validated computational properties for MgMoO3, aggregated across 4 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 MgMoO3. 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 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 |
| — | — | 0.66 | 0.2718 | -2.249 | — |
| Cm (No. 8) | monoclinic | 0.00 | 0.4547 | -2.083 | — |
| — | — | 0.00 | 0.5971 | -1.924 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.6408 | -7.251 | 4.36 |
| — | — | 0.00 | 1.4760 | -1.045 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.27 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.60 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.99 |
Applications
Where MgMoO3 is used.
Frequently Asked Questions
Common questions about MgMoO3, answered from cross-validated data.
What is MgMoO3?
MgMoO3 is a metastable semiconducting oxide that is primarily studied for its structural diversity and potential in advanced electronic materials research.
What is MgMoO3 used for?
What is the band gap of MgMoO3?
Is MgMoO3 a metal, semiconductor, or insulator?
Is MgMoO3 thermodynamically stable?
What is the crystal structure of MgMoO3?
What is the density of MgMoO3?
How many polymorphs of MgMoO3 are known?
What elements does MgMoO3 contain?
Where does the data for MgMoO3 come from?
How It Compares
As a metastable oxide, MgMoO3 serves as a unique case study in structural diversity. Without direct structural analogs in its immediate class, it stands as a distinct example of how magnesium and molybdenum can combine to form complex, non-equilibrium phases that challenge standard thermodynamic predictions.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze MgMoO3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →