Mn2NiO3
Mn2NiO3 is a metastable semiconducting oxide material primarily researched for its potential application as a catalyst for oxygen-evolution reactions.
About Mn2NiO3
Mn2NiO3 is a semiconducting oxide that functions within the broader category of oxygen-evolution catalysts. As a metastable material, it represents a complex arrangement of manganese, nickel, and oxygen atoms that researchers study to understand catalytic pathways in electrochemical systems. Its electronic character suggests potential for charge transfer processes critical to energy-related applications.
Because it is a metastable phase, Mn2NiO3 offers a unique structural profile compared to more conventional, highly stable oxides. Its study contributes to the ongoing search for efficient, earth-abundant materials capable of facilitating the oxygen-evolution reaction, which is a fundamental bottleneck in many renewable energy technologies.
Key Properties
Cross-validated computational properties for Mn2NiO3, 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 Mn2NiO3. 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 Mn2NiO3, 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. |
|---|---|---|---|---|---|
| — | — | 1.08 | 0.0145 | -1.758 | — |
| — | — | 0.66 | 0.0212 | -1.751 | — |
| Immm (No. 71) | orthorhombic | 0.00 | 0.0721 | -8.180 | 5.60 |
| P-3m1 (No. 164) | trigonal | 0.62 | 0.0771 | -8.175 | 5.57 |
| P-3m1 (No. 164) | trigonal | 0.10 | 0.2962 | -1.177 | — |
| Immm (No. 71) | orthorhombic | — | — | — | 5.92 |
| P-3m1 (No. 164) | trigonal | — | — | — | 5.82 |
| Immm (No. 71) | orthorhombic | — | — | — | 5.60 |
| Immm (No. 71) | orthorhombic | — | — | — | 5.81 |
| P-3m1 (No. 164) | trigonal | — | — | — | 5.57 |
| P-3m1 (No. 164) | trigonal | — | — | — | 5.97 |
Applications
Where Mn2NiO3 is used.
Frequently Asked Questions
Common questions about Mn2NiO3, answered from cross-validated data.
What is Mn2NiO3?
Mn2NiO3 is a metastable semiconducting oxide material primarily researched for its potential application as a catalyst for oxygen-evolution reactions.
What is Mn2NiO3 used for?
What is the band gap of Mn2NiO3?
Is Mn2NiO3 a metal, semiconductor, or insulator?
Is Mn2NiO3 thermodynamically stable?
What is the crystal structure of Mn2NiO3?
What is the density of Mn2NiO3?
How many polymorphs of Mn2NiO3 are known?
What elements does Mn2NiO3 contain?
Where does the data for Mn2NiO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxygen-evolution catalysts, Mn2NiO3 occupies a distinct niche compared to well-established perovskites like LaMnO3 or LaNiO3. While materials such as NiO are widely utilized for their robust stability, Mn2NiO3 is explored for its specific metastable configuration, which may offer different active site geometries or electronic environments for catalytic surface reactions.
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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