Mn5NiO12
Mn5NiO12 is a semiconducting, metastable transition metal oxide used in the study of oxygen-evolution catalysis.
About Mn5NiO12
Mn5NiO12 is a complex ternary oxide that functions as a semiconducting material within the broader family of oxygen-evolution catalysts. Its electronic properties and metastable nature make it a subject of interest for researchers seeking to optimize catalytic surfaces for chemical transformations.
This compound plays a specific role in the development of advanced materials for electrochemical energy conversion. By leveraging its unique stoichiometry, it contributes to the ongoing exploration of transition metal oxides that can facilitate efficient oxygen production in various catalytic environments.
Key Properties
Cross-validated computational properties for Mn5NiO12, 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 Mn5NiO12. 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 Mn5NiO12, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.57 | 0.0652 | -1.578 | — |
| C2/m (No. 12) | monoclinic | 1.08 | 0.0669 | -7.763 | 4.10 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.53 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.27 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.10 |
Applications
Where Mn5NiO12 is used.
Frequently Asked Questions
Common questions about Mn5NiO12, answered from cross-validated data.
What is Mn5NiO12?
Mn5NiO12 is a semiconducting, metastable transition metal oxide used in the study of oxygen-evolution catalysis.
What is Mn5NiO12 used for?
What is the band gap of Mn5NiO12?
Is Mn5NiO12 a metal, semiconductor, or insulator?
Is Mn5NiO12 thermodynamically stable?
What is the crystal structure of Mn5NiO12?
How many polymorphs of Mn5NiO12 are known?
What elements does Mn5NiO12 contain?
Where does the data for Mn5NiO12 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the expansive class of oxide oxygen-evolution catalysts, Mn5NiO12 occupies a distinct niche compared to more conventional materials like NiO or LiCoO2. While many of its siblings, such as LaMnO3 or LaNiO3, are characterized by well-defined perovskite structures, this compound represents a more complex, metastable phase that offers a different structural pathway for 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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