MgMo2O5
MgMo2O5 is a semiconducting magnesium molybdenum oxide that exists in a metastable state.
About MgMo2O5
MgMo2O5 is a complex oxide containing magnesium and molybdenum. As a semiconducting material, it represents an interesting subject for study within the broader landscape of transition metal oxides where electronic properties are highly sensitive to stoichiometry and structural arrangement. While it has been documented across multiple databases, its thermodynamic profile suggests it is not the most stable configuration among magnesium-molybdenum-oxygen compounds. This metastable nature often makes it a focal point for researchers investigating phase transitions and synthesis pathways for novel inorganic materials.
Key Properties
Cross-validated computational properties for MgMo2O5, 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 MgMo2O5. 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 MgMo2O5, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 0.97 | 0.1533 | -8.130 | 4.78 |
| — | — | 0.00 | 0.2697 | -2.130 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.3358 | -7.948 | 4.07 |
| Cmcm (No. 63) | orthorhombic | 0.17 | 0.4179 | -1.986 | — |
| P1 (No. 1) | triclinic | — | — | — | 4.78 |
| P1 (No. 1) | triclinic | — | — | — | 5.44 |
| P1 (No. 1) | triclinic | — | — | — | 5.03 |
Applications
Where MgMo2O5 is used.
Frequently Asked Questions
Common questions about MgMo2O5, answered from cross-validated data.
What is MgMo2O5?
MgMo2O5 is a semiconducting magnesium molybdenum oxide that exists in a metastable state.
What is MgMo2O5 used for?
What is the band gap of MgMo2O5?
Is MgMo2O5 a metal, semiconductor, or insulator?
Is MgMo2O5 thermodynamically stable?
What is the crystal structure of MgMo2O5?
What is the density of MgMo2O5?
How many polymorphs of MgMo2O5 are known?
What elements does MgMo2O5 contain?
Where does the data for MgMo2O5 come from?
How It Compares
As a unique ternary oxide, MgMo2O5 occupies a specific niche in materials science where its semiconducting behavior distinguishes it from more common insulating or metallic binary oxides. Without direct structural siblings in this specific class, it serves as a critical data point for understanding how molybdenum-oxygen frameworks accommodate magnesium cations in non-equilibrium states.
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.
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