MnZnO3
MnZnO3 is a semiconducting oxide material investigated for its potential role in catalyzing oxygen-evolution reactions.
About MnZnO3
MnZnO3 is a semiconducting oxide that functions as a catalyst for the oxygen-evolution reaction. Its electronic properties and structural configuration make it an intriguing candidate for sustainable energy conversion technologies, where efficient water splitting is essential for hydrogen production.
As a material identified as being near the thermodynamic hull, MnZnO3 is considered a viable target for experimental synthesis. Its presence in multiple structural databases highlights its potential utility in electrochemical systems, bridging the gap between theoretical modeling and practical device integration.
Key Properties
Cross-validated computational properties for MnZnO3, 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 MnZnO3. 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 MnZnO3, 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-3 (No. 148) | trigonal | 1.12 | 0.0000 | -1.757 | — |
| R-3 (No. 148) | trigonal | 1.87 | 0.0058 | -6.867 | 5.73 |
| — | — | 1.67 | 0.0133 | -1.724 | — |
| Pnma (No. 62) | orthorhombic | 0.39 | 0.0857 | -1.671 | — |
| Pnma (No. 62) | orthorhombic | 0.39 | 0.0857 | -1.671 | — |
| Pnma (No. 62) | orthorhombic | 0.11 | 0.0984 | -6.774 | 5.73 |
| — | — | 0.47 | 0.1113 | -1.626 | — |
| — | — | 0.00 | 0.2728 | -1.465 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.5414 | -1.215 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.5612 | -6.311 | 5.35 |
| — | — | 0.00 | 0.5664 | -1.171 | — |
| — | — | 0.00 | 0.5821 | -1.155 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting MnZnO3.
Applications
Where MnZnO3 is used.
Frequently Asked Questions
Common questions about MnZnO3, answered from cross-validated data.
What is MnZnO3?
MnZnO3 is a semiconducting oxide material investigated for its potential role in catalyzing oxygen-evolution reactions.
What is MnZnO3 used for?
What is the band gap of MnZnO3?
Is MnZnO3 a metal, semiconductor, or insulator?
Is MnZnO3 thermodynamically stable?
What is the crystal structure of MnZnO3?
How many polymorphs of MnZnO3 are known?
How is MnZnO3 synthesized?
What elements does MnZnO3 contain?
Where does the data for MnZnO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse landscape of oxide oxygen-evolution catalysts, MnZnO3 occupies a distinct niche compared to well-established transition metal oxides like NiO or perovskite-structured LaMnO3. While many of its class members are widely utilized in commercial battery or catalytic applications, MnZnO3 offers a unique compositional profile that provides researchers with a different electronic environment for tuning catalytic activity.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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