MnAlO3
MnAlO3 is a metastable semiconducting oxide being researched for its potential role in electrochemical oxygen-evolution processes.
About MnAlO3
MnAlO3 is a semiconducting oxide that functions within the broader category of oxygen-evolution catalysts. As a metastable phase, it represents a complex structural arrangement of manganese, aluminum, and oxygen that is of significant interest for fundamental materials research.
Its electronic character and chemical composition make it a subject of study for potential catalytic applications. By exploring its structural diversity, researchers aim to understand how such oxides can facilitate electrochemical reactions in energy conversion systems.
Key Properties
Cross-validated computational properties for MnAlO3, aggregated across 3 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 MnAlO3. 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 MnAlO3, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 1.59 | 0.0463 | -8.224 | 4.43 |
| — | — | 0.00 | 0.1048 | -2.539 | — |
| — | — | 0.00 | 0.1346 | -2.509 | — |
| Pnma (No. 62) | orthorhombic | 0.55 | 0.1479 | -8.123 | 4.30 |
| Cmc21 (No. 36) | orthorhombic | 0.71 | 0.1573 | -2.383 | — |
| Pnma (No. 62) | orthorhombic | 0.09 | 0.1575 | -2.383 | — |
| Cmc21 (No. 36) | orthorhombic | 0.96 | 0.1768 | -8.094 | 4.24 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.1882 | -2.352 | — |
| P-1 (No. 2) | triclinic | 1.67 | 0.2045 | -2.336 | — |
| — | — | 0.00 | 0.2482 | -2.395 | — |
| P63cm (No. 185) | hexagonal | 0.00 | 0.2697 | -8.001 | 4.18 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.2711 | -7.999 | 4.16 |
Applications
Where MnAlO3 is used.
Frequently Asked Questions
Common questions about MnAlO3, answered from cross-validated data.
What is MnAlO3?
MnAlO3 is a metastable semiconducting oxide being researched for its potential role in electrochemical oxygen-evolution processes.
What is MnAlO3 used for?
What is the band gap of MnAlO3?
Is MnAlO3 a metal, semiconductor, or insulator?
Is MnAlO3 thermodynamically stable?
What is the crystal structure of MnAlO3?
What is the density of MnAlO3?
How many polymorphs of MnAlO3 are known?
What elements does MnAlO3 contain?
Where does the data for MnAlO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxygen-evolution catalysts, MnAlO3 occupies a distinct niche compared to more established perovskite-structured materials like LaMnO3 or LaNiO3. While many of its siblings are highly stable and widely utilized in commercial battery technologies like LiCoO2 or LiMn2O4, MnAlO3 is characterized by its metastable nature, offering a unique structural profile that differentiates it from the more conventional, thermodynamically robust oxides in the class.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
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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