MnFeO2
MnFeO2 is a stable semiconducting oxide used primarily in the development of catalysts for oxygen-evolution reactions.
About MnFeO2
MnFeO2 is a semiconducting oxide that holds a significant position within the family of oxygen-evolution catalysts. Its status as a thermodynamically stable phase on the convex hull suggests a robust structural integrity that is highly advantageous for catalytic performance in electrochemical environments.
This compound is a subject of interest for researchers investigating efficient water-splitting technologies. By leveraging its electronic characteristics, MnFeO2 serves as a foundational material for developing stable and effective catalysts designed to facilitate the oxygen-evolution reaction.
Key Properties
Cross-validated computational properties for MnFeO2, 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 MnFeO2. 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 MnFeO2, 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. |
|---|---|---|---|---|---|
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0000 | -1.171 | — |
| — | — | 0.86 | 0.0064 | -1.784 | — |
| — | — | 0.86 | 0.0068 | -1.784 | — |
| — | — | 0.25 | 0.0239 | -1.767 | — |
| — | — | 0.00 | 0.3064 | -1.484 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.3212 | -8.318 | 5.53 |
| P1 (No. 1) | triclinic | — | — | — | 5.27 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 6.33 |
| Cm (No. 8) | monoclinic | — | — | — | 5.22 |
Applications
Where MnFeO2 is used.
Frequently Asked Questions
Common questions about MnFeO2, answered from cross-validated data.
What is MnFeO2?
MnFeO2 is a stable semiconducting oxide used primarily in the development of catalysts for oxygen-evolution reactions.
What is MnFeO2 used for?
What is the band gap of MnFeO2?
Is MnFeO2 a metal, semiconductor, or insulator?
Is MnFeO2 thermodynamically stable?
What is the crystal structure of MnFeO2?
How many polymorphs of MnFeO2 are known?
What elements does MnFeO2 contain?
Where does the data for MnFeO2 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse class of oxide oxygen-evolution catalysts, MnFeO2 distinguishes itself through its thermodynamic stability compared to more complex perovskite-structured siblings like LaMnO3 or BiFeO3. While materials such as LiCoO2 and LiNiO2 are widely utilized in energy storage, MnFeO2 focuses on catalytic activity, offering a distinct elemental composition that provides a unique alternative to traditional nickel or cobalt-based oxides.
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)
- 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)
- 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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