Mg2Mn3O8
Mg2Mn3O8 is a stable, semiconducting magnesium manganese oxide utilized in the study of oxygen-evolution catalysis.
About Mg2Mn3O8
Mg2Mn3O8 is a semiconducting oxide that occupies a stable position on the thermodynamic convex hull. Its structural integrity and electronic properties make it a subject of significant interest within the field of advanced functional materials.
As a member of the oxide oxygen-evolution catalyst class, this compound is investigated for its potential to facilitate electrochemical reactions. Its stability and well-documented structural diversity across multiple databases highlight its importance in modern materials discovery.
Key Properties
Cross-validated computational properties for Mg2Mn3O8, 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 Mg2Mn3O8. 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 Mg2Mn3O8, 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. |
|---|---|---|---|---|---|
| — | — | 1.60 | 0.0000 | -2.175 | — |
| Pmn21 (No. 31) | orthorhombic | 1.36 | 0.0000 | -7.656 | 4.31 |
| C2/m (No. 12) | monoclinic | 0.73 | 0.0000 | -2.242 | — |
| C2/m (No. 12) | monoclinic | 1.48 | 0.0008 | -7.655 | 4.34 |
| C2/m (No. 12) | monoclinic | 0.77 | 0.0131 | -2.229 | — |
| C2/m (No. 12) | monoclinic | 0.77 | 0.0131 | -2.229 | — |
| P63mc (No. 186) | hexagonal | 1.02 | 0.0183 | -7.638 | 4.30 |
| R3m (No. 160) | trigonal | 1.12 | 0.0426 | -7.614 | 3.88 |
| Cmce (No. 64) | orthorhombic | 0.78 | 0.0528 | -7.603 | 4.00 |
| C2/m (No. 12) | monoclinic | 0.23 | 0.0598 | -2.182 | — |
| R3m (No. 160) | trigonal | 0.74 | 0.0600 | -2.182 | — |
| Cmce (No. 64) | orthorhombic | 0.78 | 0.0647 | -2.178 | — |
Applications
Where Mg2Mn3O8 is used.
Frequently Asked Questions
Common questions about Mg2Mn3O8, answered from cross-validated data.
What is Mg2Mn3O8?
Mg2Mn3O8 is a stable, semiconducting magnesium manganese oxide utilized in the study of oxygen-evolution catalysis.
What is Mg2Mn3O8 used for?
What is the band gap of Mg2Mn3O8?
Is Mg2Mn3O8 a metal, semiconductor, or insulator?
Is Mg2Mn3O8 thermodynamically stable?
What is the crystal structure of Mg2Mn3O8?
What is the density of Mg2Mn3O8?
How many polymorphs of Mg2Mn3O8 are known?
What elements does Mg2Mn3O8 contain?
Where does the data for Mg2Mn3O8 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse landscape of oxygen-evolution catalysts, Mg2Mn3O8 distinguishes itself through its thermodynamic stability compared to more complex transition metal oxides like LiMn2O4 or LaMnO3. While many class members rely on heavy or precious metals, this magnesium-based variant offers a distinct chemical environment that complements the performance profiles of standard catalysts such as NiO.
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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