MgFeO2
MgFeO2 is a thermodynamically stable, semiconducting oxide material utilized in the study of oxygen-evolution catalysis.
About MgFeO2
MgFeO2 is a semiconducting oxide that sits on the convex hull, indicating significant thermodynamic stability. As a member of the oxygen-evolution catalyst class, it represents a robust material candidate for electrochemical processes where structural integrity under reaction conditions is paramount. The compound has been extensively characterized, with numerous reported structures across major materials databases, highlighting its importance in solid-state chemistry research. Its electronic character makes it an intriguing subject for studies focused on charge transfer and catalytic efficiency in energy conversion systems.
Key Properties
Cross-validated computational properties for MgFeO2, 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 MgFeO2. 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 MgFeO2, 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. |
|---|---|---|---|---|---|
| — | — | 1.82 | 0.0072 | -2.237 | — |
| — | — | 1.59 | 0.0241 | -2.221 | — |
| — | — | 1.81 | 0.0287 | -2.216 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.1098 | -2.012 | — |
| P-1 (No. 2) | triclinic | 1.30 | 0.1957 | -7.063 | 3.80 |
| P-1 (No. 2) | triclinic | 0.00 | 0.1981 | -7.061 | 3.60 |
| P-1 (No. 2) | triclinic | 0.81 | 0.2091 | -7.050 | 3.88 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.2195 | -1.902 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.2357 | -1.886 | — |
| C2/m (No. 12) | monoclinic | 1.28 | 0.2606 | -6.998 | 3.78 |
| P-1 (No. 2) | triclinic | 1.62 | 0.8705 | -6.388 | 3.60 |
| P-1 (No. 2) | triclinic | — | — | — | 4.05 |
Applications
Where MgFeO2 is used.
Frequently Asked Questions
Common questions about MgFeO2, answered from cross-validated data.
What is MgFeO2?
MgFeO2 is a thermodynamically stable, semiconducting oxide material utilized in the study of oxygen-evolution catalysis.
What is MgFeO2 used for?
What is the band gap of MgFeO2?
Is MgFeO2 a metal, semiconductor, or insulator?
Is MgFeO2 thermodynamically stable?
What is the crystal structure of MgFeO2?
How many polymorphs of MgFeO2 are known?
What elements does MgFeO2 contain?
Where does the data for MgFeO2 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxygen-evolution catalysts, MgFeO2 distinguishes itself through its specific thermodynamic stability compared to more complex transition metal oxides like LiCoO2 or LaMnO3. While many members of this class, such as NiO or BiFeO3, are frequently studied for their distinct magnetic or electronic switching behaviors, MgFeO2 provides a stable, earth-abundant alternative that contributes to the broader understanding of how magnesium-iron-oxygen frameworks facilitate catalytic activity.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- 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)
- 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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