Mg2Mo3O8
Mg2Mo3O8 is a metastable, semiconducting magnesium molybdenum oxide used primarily in fundamental materials research.
About Mg2Mo3O8
Mg2Mo3O8 is a complex oxide composed of magnesium, molybdenum, and oxygen. As a semiconducting material, it represents a unique intersection of transition metal chemistry and structural complexity, drawing significant interest for its electronic properties.
Despite its metastable nature, the compound has been characterized across multiple structural configurations. Its ability to adopt various forms makes it a subject of ongoing investigation for researchers looking to manipulate electronic behavior through structural tuning.
Key Properties
Cross-validated computational properties for Mg2Mo3O8, aggregated across 5 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 Mg2Mo3O8. 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 Mg2Mo3O8, 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. |
|---|---|---|---|---|---|
| — | — | 1.88 | 0.0000 | -2.456 | — |
| P63mc (No. 186) | hexagonal | 1.71 | 0.0000 | -2.462 | — |
| P63mc (No. 186) | hexagonal | 1.71 | 0.0000 | -2.462 | — |
| P63mc (No. 186) | hexagonal | 1.64 | 0.0463 | -8.087 | 5.20 |
| C2/m (No. 12) | monoclinic | 1.28 | 0.1260 | -8.007 | 4.79 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.1583 | -2.303 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.1609 | -2.301 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 5.68 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.25 |
| P63mc (No. 186) | hexagonal | — | — | — | 5.41 |
| P63mc (No. 186) | hexagonal | — | — | — | 5.43 |
| P63mc (No. 186) | hexagonal | — | — | — | 4.76 |
Applications
Where Mg2Mo3O8 is used.
Frequently Asked Questions
Common questions about Mg2Mo3O8, answered from cross-validated data.
What is Mg2Mo3O8?
Mg2Mo3O8 is a metastable, semiconducting magnesium molybdenum oxide used primarily in fundamental materials research.
What is Mg2Mo3O8 used for?
What is the band gap of Mg2Mo3O8?
Is Mg2Mo3O8 a metal, semiconductor, or insulator?
Is Mg2Mo3O8 thermodynamically stable?
What is the crystal structure of Mg2Mo3O8?
How many polymorphs of Mg2Mo3O8 are known?
What elements does Mg2Mo3O8 contain?
Where does the data for Mg2Mo3O8 come from?
How It Compares
As a distinct oxide within the broader landscape of molybdenum-based materials, Mg2Mo3O8 serves as a specialized example of metastable semiconducting compounds. Its specific stoichiometry and electronic profile distinguish it from more common, highly stable binary oxides, positioning it as a niche candidate for fundamental studies in solid-state chemistry.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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