Mn2NiO6
Mn2NiO6 is a metastable, semiconducting transition metal oxide studied for its potential role in electrochemical oxygen-evolution catalysis.
About Mn2NiO6
Mn2NiO6 is a complex transition metal oxide that functions as a semiconducting material within the broader class of oxygen-evolution catalysts. Its electronic structure and composition make it an intriguing subject for researchers investigating efficient water-splitting technologies and electrochemical energy conversion.
As a metastable phase, this compound represents a unique structural configuration that requires precise synthesis conditions. The interplay between manganese and nickel within the oxygen framework is critical for its catalytic activity, distinguishing it from more common, highly stable oxide counterparts.
Key Properties
Cross-validated computational properties for Mn2NiO6, 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 Mn2NiO6. 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 Mn2NiO6, 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. |
|---|---|---|---|---|---|
| Cmce (No. 64) | orthorhombic | 0.57 | 0.0665 | -1.414 | — |
| Cmce (No. 64) | orthorhombic | 1.01 | 0.0967 | -7.387 | 4.04 |
| — | — | 0.00 | 0.1148 | -1.356 | — |
| Cmce (No. 64) | orthorhombic | — | — | — | 4.50 |
| Cmce (No. 64) | orthorhombic | — | — | — | 4.04 |
| Cmce (No. 64) | orthorhombic | — | — | — | 4.22 |
Applications
Where Mn2NiO6 is used.
Frequently Asked Questions
Common questions about Mn2NiO6, answered from cross-validated data.
What is Mn2NiO6?
Mn2NiO6 is a metastable, semiconducting transition metal oxide studied for its potential role in electrochemical oxygen-evolution catalysis.
What is Mn2NiO6 used for?
What is the band gap of Mn2NiO6?
Is Mn2NiO6 a metal, semiconductor, or insulator?
Is Mn2NiO6 thermodynamically stable?
What is the crystal structure of Mn2NiO6?
How many polymorphs of Mn2NiO6 are known?
What elements does Mn2NiO6 contain?
Where does the data for Mn2NiO6 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse landscape of oxygen-evolution catalysts, Mn2NiO6 occupies a specialized niche compared to well-established materials like NiO or LaMnO3. While many class members are characterized by their high thermodynamic stability and long-term durability, Mn2NiO6 offers a distinct metastable profile that may provide unique surface reactivity pathways not found in more conventional perovskite or binary oxide systems.
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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