Mg3MnO4
Mg3MnO4 is a metastable, wide-band-gap oxide material investigated for its structural properties and potential utility in oxygen-evolution catalysis.
About Mg3MnO4
Mg3MnO4 is a complex oxide belonging to the class of oxygen-evolution catalysts. As a wide-band-gap insulator, it presents unique electronic characteristics that distinguish it from more conductive metallic oxides typically utilized in electrochemical processes. Its metastable nature makes it a subject of significant interest for researchers studying phase stability and structural transformation in oxide systems. Given the multiple reported structures in existing databases, this compound serves as a valuable case study for understanding the diverse coordination environments possible within magnesium-manganese-oxygen frameworks. Its potential utility lies in its role as a precursor or a structural template in advanced catalytic material design.
Key Properties
Cross-validated computational properties for Mg3MnO4, 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 Mg3MnO4. 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 Mg3MnO4, 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. |
|---|---|---|---|---|---|
| — | — | 1.82 | 0.0161 | -2.703 | — |
| I4/mmm (No. 139) | tetragonal | 2.92 | 0.0335 | -6.984 | 3.93 |
| Pm-3m (No. 221) | cubic | 0.85 | 0.0470 | -6.971 | 3.90 |
| Pm-3m (No. 221) | cubic | 0.10 | 0.0912 | -2.554 | — |
| Pm-3m (No. 221) | cubic | — | — | — | 4.07 |
| Pm-3m (No. 221) | cubic | — | — | — | 3.90 |
| Pm-3m (No. 221) | cubic | — | — | — | 4.15 |
Applications
Where Mg3MnO4 is used.
Frequently Asked Questions
Common questions about Mg3MnO4, answered from cross-validated data.
What is Mg3MnO4?
Mg3MnO4 is a metastable, wide-band-gap oxide material investigated for its structural properties and potential utility in oxygen-evolution catalysis.
What is Mg3MnO4 used for?
What is the band gap of Mg3MnO4?
Is Mg3MnO4 a metal, semiconductor, or insulator?
Is Mg3MnO4 thermodynamically stable?
What is the crystal structure of Mg3MnO4?
What is the density of Mg3MnO4?
How many polymorphs of Mg3MnO4 are known?
What elements does Mg3MnO4 contain?
Where does the data for Mg3MnO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the highly conductive and widely utilized LaNiO3 or the layered LiCoO2, Mg3MnO4 functions as an insulating material, which positions it differently within the landscape of oxygen-evolution catalysts. While siblings like LiMn2O4 are frequently employed for their redox-active transition metal centers in battery applications, Mg3MnO4 offers a distinct structural motif that challenges conventional design rules for electrocatalysis, requiring different strategies to overcome its inherent insulating nature.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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