Mn3NiO4
Mn3NiO4 is a metastable, semimetallic oxide compound primarily researched for its potential as a catalyst in oxygen-evolution reactions.
About Mn3NiO4
Mn3NiO4 is a complex oxide belonging to the oxygen-evolution catalyst class, characterized by a near-zero-gap electronic structure that suggests semimetallic behavior. Its metastable nature makes it a subject of significant interest for researchers investigating non-equilibrium phase synthesis and catalytic surface reactivity.
This material is primarily studied for its potential in electrochemical energy conversion systems. By leveraging its unique electronic configuration, scientists aim to optimize the efficiency of oxygen-evolution reactions, which are essential for water splitting and next-generation fuel cell technologies.
Key Properties
Cross-validated computational properties for Mn3NiO4, 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 Mn3NiO4. 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 Mn3NiO4, 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. |
|---|---|---|---|---|---|
| Cmmm (No. 65) | orthorhombic | 0.09 | 0.0871 | -8.374 | 5.47 |
| P4/mmm (No. 123) | tetragonal | 0.04 | 0.0905 | -8.371 | 5.42 |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.2821 | -1.206 | — |
| Cmmm (No. 65) | orthorhombic | — | — | — | 5.47 |
| Cmmm (No. 65) | orthorhombic | — | — | — | 5.69 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 5.86 |
| Cmmm (No. 65) | orthorhombic | — | — | — | 5.83 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 5.42 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 5.70 |
Applications
Where Mn3NiO4 is used.
Frequently Asked Questions
Common questions about Mn3NiO4, answered from cross-validated data.
What is Mn3NiO4?
Mn3NiO4 is a metastable, semimetallic oxide compound primarily researched for its potential as a catalyst in oxygen-evolution reactions.
What is Mn3NiO4 used for?
What is the band gap of Mn3NiO4?
Is Mn3NiO4 a metal, semiconductor, or insulator?
Is Mn3NiO4 thermodynamically stable?
What is the crystal structure of Mn3NiO4?
What is the density of Mn3NiO4?
How many polymorphs of Mn3NiO4 are known?
What elements does Mn3NiO4 contain?
Where does the data for Mn3NiO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxide catalysts, Mn3NiO4 occupies a distinct niche compared to more stable, widely utilized compounds like NiO or LiMn2O4. While many of its siblings, such as LaMnO3 or LaNiO3, are characterized by their robust perovskite-based stability, Mn3NiO4 represents a more complex, metastable phase that offers unique opportunities for tuning catalytic performance through structural control.
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)
- 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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