Mn2NiO4
Mn2NiO4 is a semiconducting mixed-metal oxide being researched for its potential as a catalyst in oxygen-evolution reactions.
About Mn2NiO4
Mn2NiO4 is a mixed-metal oxide that belongs to the class of oxygen-evolution catalysts. Its semiconducting electronic character makes it an intriguing candidate for electrochemical applications where efficient charge transport and surface reactivity are essential for performance. The compound is characterized as near-hull, indicating that it is thermodynamically stable enough to be synthesized and studied in experimental settings. With significant structural data available, it represents a notable entry in the search for high-performance catalysts for sustainable energy technologies.
Key Properties
Cross-validated computational properties for Mn2NiO4, 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 Mn2NiO4. 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 Mn2NiO4, 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. |
|---|---|---|---|---|---|
| Fd-3m (No. 227) | cubic | 0.00 | 0.0019 | -1.559 | — |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0125 | -8.045 | 5.25 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0150 | -1.545 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0152 | -1.545 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0152 | -1.545 | — |
| Cm (No. 8) | monoclinic | 0.00 | 0.0407 | -8.017 | 5.01 |
| Fdd2 (No. 43) | orthorhombic | 0.92 | 0.0492 | -8.009 | 4.86 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0588 | -7.999 | 4.89 |
| Imma (No. 74) | orthorhombic | 0.82 | 0.0682 | -7.990 | 4.89 |
| — | — | 0.00 | 0.1716 | -1.627 | — |
| — | — | 0.00 | 0.2248 | -1.574 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.3425 | -7.715 | 5.00 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Mn2NiO4.
Applications
Where Mn2NiO4 is used.
Frequently Asked Questions
Common questions about Mn2NiO4, answered from cross-validated data.
What is Mn2NiO4?
Mn2NiO4 is a semiconducting mixed-metal oxide being researched for its potential as a catalyst in oxygen-evolution reactions.
What is Mn2NiO4 used for?
What is the band gap of Mn2NiO4?
Is Mn2NiO4 a metal, semiconductor, or insulator?
Is Mn2NiO4 thermodynamically stable?
What is the crystal structure of Mn2NiO4?
How many polymorphs of Mn2NiO4 are known?
How is Mn2NiO4 synthesized?
What elements does Mn2NiO4 contain?
Where does the data for Mn2NiO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxygen-evolution catalysts, Mn2NiO4 occupies a distinct position compared to well-established materials like NiO or the lithium-based intercalation compounds LiMn2O4 and LiCoO2. While many of its siblings are primarily utilized in battery electrodes or as perovskite-structured catalysts like LaNiO3 and LaMnO3, Mn2NiO4 offers a unique elemental composition that balances manganese and nickel to potentially optimize catalytic activity in electrochemical environments.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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