Al2FeO4
Al2FeO4 is a thermodynamically stable semiconducting oxide utilized in the development of oxygen-evolution catalysts for electrochemical applications.
About Al2FeO4
Al2FeO4 is a semiconducting oxide that sits firmly on the thermodynamic convex hull, indicating high structural stability. As a member of the oxide oxygen-evolution catalyst class, it provides a robust framework for investigating electrochemical reactions at the atomic scale. Its presence across multiple structural databases highlights its significance as a well-characterized material in solid-state chemistry. Researchers value this compound for its potential to facilitate efficient oxygen-evolution processes, which are critical for sustainable energy conversion technologies. By leveraging its stable electronic configuration, scientists can explore its behavior in catalytic environments to optimize performance in various electrochemical cells.
Key Properties
Cross-validated computational properties for Al2FeO4, aggregated across 5 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 Al2FeO4. 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 Al2FeO4, 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. |
|---|---|---|---|---|---|
| Fd-3m (No. 227) | cubic | 0.00 | 0.0000 | -8.011 | 4.30 |
| — | — | 2.70 | 0.0065 | -2.807 | — |
| — | — | 2.70 | 0.0067 | -2.806 | — |
| Cm (No. 8) | monoclinic | 2.53 | 0.0146 | -7.997 | 4.12 |
| C2/m (No. 12) | monoclinic | 2.82 | 0.0224 | -7.989 | 4.11 |
| P3m1 (No. 156) | trigonal | 2.04 | 0.0334 | -7.978 | 4.11 |
| Imma (No. 74) | orthorhombic | 3.04 | 0.0642 | -7.947 | 4.17 |
| P3m1 (No. 156) | trigonal | 0.00 | 0.0664 | -7.945 | 4.12 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0694 | -2.643 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0694 | -2.643 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0694 | -2.643 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0696 | -2.642 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting Al2FeO4.
Applications
Where Al2FeO4 is used.
Frequently Asked Questions
Common questions about Al2FeO4, answered from cross-validated data.
What is Al2FeO4?
Al2FeO4 is a thermodynamically stable semiconducting oxide utilized in the development of oxygen-evolution catalysts for electrochemical applications.
What is Al2FeO4 used for?
What is the band gap of Al2FeO4?
Is Al2FeO4 a metal, semiconductor, or insulator?
Is Al2FeO4 thermodynamically stable?
What is the crystal structure of Al2FeO4?
What is the density of Al2FeO4?
How many polymorphs of Al2FeO4 are known?
How is Al2FeO4 synthesized?
What elements does Al2FeO4 contain?
Where does the data for Al2FeO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse landscape of oxide oxygen-evolution catalysts, Al2FeO4 occupies a distinct niche compared to transition-metal-heavy counterparts like LiNiO2 or LaMnO3. While many members of this class rely on highly active, variable-valence metal centers to drive catalysis, Al2FeO4 offers a different structural profile that emphasizes thermodynamic robustness. Its stability contrasts with the more volatile or complex layered structures found in materials like LiCoO2, positioning it as a reliable candidate for studies where long-term structural integrity is prioritized over rapid, high-intensity catalytic activity.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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