Mn3NiO8
Mn3NiO8 is a metastable, semiconducting oxide material utilized primarily in the study and development of oxygen-evolution catalysts.
About Mn3NiO8
Mn3NiO8 is a complex oxide that functions as a semiconducting material within the broader class of oxygen-evolution catalysts. Its unique electronic structure and metastable nature make it a subject of interest for researchers seeking to optimize catalytic efficiency in electrochemical systems. The compound is characterized by a diverse structural landscape, with multiple reported configurations across various databases. This structural flexibility is a key factor in its potential utility for surface-mediated chemical transformations, particularly where stable, high-performance oxide materials are required.
Key Properties
Cross-validated computational properties for Mn3NiO8, 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 Mn3NiO8. 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 Mn3NiO8, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.37 | 0.0664 | -1.496 | — |
| R-3m (No. 166) | trigonal | 0.40 | 0.0774 | -1.484 | — |
| R-3m (No. 166) | trigonal | 0.40 | 0.0890 | -7.568 | 4.33 |
| P4332 (No. 212) | cubic | 0.78 | 0.0960 | -7.561 | 4.33 |
| R-3m (No. 166) | trigonal | 0.77 | 0.0980 | -7.559 | 4.33 |
| R-3m (No. 166) | trigonal | — | — | — | 4.33 |
| R-3m (No. 166) | trigonal | — | — | — | 4.93 |
| R-3m (No. 166) | trigonal | — | — | — | 4.57 |
| R-3m (No. 166) | trigonal | — | — | — | 4.33 |
| R-3m (No. 166) | trigonal | — | — | — | 4.77 |
| R-3m (No. 166) | trigonal | — | — | — | 4.51 |
Applications
Where Mn3NiO8 is used.
Frequently Asked Questions
Common questions about Mn3NiO8, answered from cross-validated data.
What is Mn3NiO8?
Mn3NiO8 is a metastable, semiconducting oxide material utilized primarily in the study and development of oxygen-evolution catalysts.
What is Mn3NiO8 used for?
What is the band gap of Mn3NiO8?
Is Mn3NiO8 a metal, semiconductor, or insulator?
Is Mn3NiO8 thermodynamically stable?
What is the crystal structure of Mn3NiO8?
How many polymorphs of Mn3NiO8 are known?
What elements does Mn3NiO8 contain?
Where does the data for Mn3NiO8 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxygen-evolution catalysts, Mn3NiO8 occupies a distinct position compared to more conventional materials like NiO or LaMnO3. While many of its siblings exhibit long-term thermodynamic stability, Mn3NiO8 is notable for its metastable state, which often provides unique kinetic pathways for catalytic activity that are not accessible in more rigid, stable oxide frameworks.
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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