Mg3FeO4
Mg3FeO4 is a stable, wide-band-gap oxide catalyst being investigated for its potential role in oxygen-evolution reactions.
About Mg3FeO4
Mg3FeO4 is an oxide compound within the oxygen-evolution catalyst family. Characterized by its wide-band-gap insulating nature, it represents a stable, near-hull phase that researchers consider a viable candidate for synthesis and further investigation in electrochemical energy conversion.
Its structural diversity, supported by multiple reported configurations, highlights its potential utility in catalytic systems. By leveraging its specific electronic properties, this material serves as a platform for exploring efficient oxygen-evolution reactions in advanced energy storage and conversion technologies.
Key Properties
Cross-validated computational properties for Mg3FeO4, 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 Mg3FeO4. 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 Mg3FeO4, 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 | 0.81 | 0.0026 | -6.791 | 4.24 |
| R-3m (No. 166) | trigonal | 2.88 | 0.0044 | -6.789 | 4.05 |
| — | — | 2.16 | 0.0066 | -2.589 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.1101 | -2.468 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.1622 | -6.631 | 4.08 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.36 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.25 |
| R-3m (No. 166) | trigonal | — | — | — | 4.27 |
| R-3m (No. 166) | trigonal | — | — | — | 4.37 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.05 |
| R-3m (No. 166) | trigonal | — | — | — | 4.05 |
| Pm-3m (No. 221) | cubic | — | — | — | 4.08 |
Applications
Where Mg3FeO4 is used.
Frequently Asked Questions
Common questions about Mg3FeO4, answered from cross-validated data.
What is Mg3FeO4?
Mg3FeO4 is a stable, wide-band-gap oxide catalyst being investigated for its potential role in oxygen-evolution reactions.
What is Mg3FeO4 used for?
What is the band gap of Mg3FeO4?
Is Mg3FeO4 a metal, semiconductor, or insulator?
Is Mg3FeO4 thermodynamically stable?
What is the crystal structure of Mg3FeO4?
What is the density of Mg3FeO4?
How many polymorphs of Mg3FeO4 are known?
What elements does Mg3FeO4 contain?
Where does the data for Mg3FeO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the highly conductive or metallic-like behavior often seen in transition-metal-rich oxides such as LaNiO3 or LaMnO3, Mg3FeO4 is defined by its insulating character. While it shares the oxide framework common to materials like LiCoO2 or BiFeO3, its distinct composition positions it as a specialized candidate for catalytic research where wide-gap electronic properties are advantageous.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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