MgMnO2
MgMnO2 is a metastable semiconducting oxide utilized in research for its potential as an oxygen-evolution catalyst.
About MgMnO2
MgMnO2 is a semiconducting oxide that functions as a candidate material for oxygen-evolution catalysis. Its metastable nature makes it a subject of significant interest for researchers aiming to understand phase stability and catalytic activity in complex oxide systems. The material is characterized by its distinct electronic structure, which influences its potential performance in electrochemical environments. Given the extensive structural data available for this compound, it serves as a valuable model for studying transition metal oxide behavior under varying conditions. It is primarily explored in the context of advanced energy conversion and storage technologies where efficient oxygen-evolution reactions are critical.
Key Properties
Cross-validated computational properties for MgMnO2, 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 MgMnO2. 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 MgMnO2, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 1.98 | 0.0400 | -7.668 | 4.56 |
| Fd-3m (No. 227) | cubic | 2.41 | 0.0413 | -7.666 | 4.59 |
| P21/m (No. 11) | monoclinic | 1.40 | 0.0558 | -7.652 | 4.37 |
| Pnma (No. 62) | orthorhombic | 1.63 | 0.1234 | -7.584 | 4.33 |
| Pnnm (No. 58) | orthorhombic | 1.24 | 0.1927 | -7.515 | 4.27 |
| P-1 (No. 2) | triclinic | 0.27 | 0.2239 | -7.484 | 3.56 |
| P-1 (No. 2) | triclinic | 0.69 | 0.2255 | -7.482 | 3.42 |
| R3m (No. 160) | trigonal | 1.04 | 0.2292 | -7.478 | 4.28 |
| R3m (No. 160) | trigonal | 0.62 | 0.2456 | -7.462 | 3.68 |
| P-1 (No. 2) | triclinic | 0.00 | 1.8837 | -5.824 | 3.56 |
| — | — | — | — | — | 4.38 |
| Pnnm (No. 58) | Orthorhombic | — | — | — | 4.47 |
Applications
Where MgMnO2 is used.
Frequently Asked Questions
Common questions about MgMnO2, answered from cross-validated data.
What is MgMnO2?
MgMnO2 is a metastable semiconducting oxide utilized in research for its potential as an oxygen-evolution catalyst.
What is MgMnO2 used for?
What is the band gap of MgMnO2?
Is MgMnO2 a metal, semiconductor, or insulator?
Is MgMnO2 thermodynamically stable?
What is the crystal structure of MgMnO2?
What is the density of MgMnO2?
How many polymorphs of MgMnO2 are known?
What elements does MgMnO2 contain?
Where does the data for MgMnO2 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the broad class of oxide oxygen-evolution catalysts, MgMnO2 occupies a distinct position compared to more traditional, highly stable perovskites like LaMnO3 or LiCoO2. While materials such as NiO are widely utilized for their robust performance, MgMnO2 represents a metastable alternative that challenges standard structural paradigms. Its behavior provides a unique contrast to the well-documented layered oxides like LiNiO2, offering researchers a different electronic landscape to explore for catalytic optimization.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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