AlFeO3
AlFeO3 is a metastable semiconducting oxide utilized in research for its potential as a catalyst in oxygen-evolution reactions.
About AlFeO3
AlFeO3 is a semiconducting oxide that exists in a metastable state, making it a subject of significant structural interest within the field of oxygen-evolution catalysts. Its complex phase behavior is highlighted by a diverse range of reported structures across multiple databases, reflecting its intricate coordination chemistry.
This material is primarily studied for its potential in electrochemical energy conversion processes. By leveraging its semiconducting nature, researchers aim to optimize its performance as a catalyst for oxygen evolution, contributing to the broader development of sustainable energy technologies.
Key Properties
Cross-validated computational properties for AlFeO3, aggregated across 6 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 AlFeO3. 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 AlFeO3, 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. |
|---|---|---|---|---|---|
| — | — | 1.65 | 0.0063 | -2.451 | — |
| R-3 (No. 148) | trigonal | 2.20 | 0.0326 | -7.946 | 4.50 |
| Pna21 (No. 33) | orthorhombic | 2.02 | 0.0440 | -7.935 | 4.24 |
| — | — | 1.93 | 0.0547 | -2.403 | — |
| Pnma (No. 62) | orthorhombic | 2.11 | 0.0803 | -7.898 | 4.75 |
| Pnma (No. 62) | orthorhombic | 0.24 | 0.1451 | -2.236 | — |
| Pnma (No. 62) | orthorhombic | 0.31 | 0.1530 | -2.228 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.1933 | -2.188 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.1960 | -2.185 | — |
| P21/c (No. 14) | monoclinic | 1.36 | 0.2106 | -7.768 | 4.39 |
| Pnma (No. 62) | orthorhombic | 0.02 | 0.2233 | -2.158 | — |
| P-1 (No. 2) | triclinic | 0.67 | 0.2360 | -7.743 | 4.40 |
Synthesis Routes
Literature-extracted synthesis procedures targeting AlFeO3.
Applications
Where AlFeO3 is used.
Frequently Asked Questions
Common questions about AlFeO3, answered from cross-validated data.
What is AlFeO3?
AlFeO3 is a metastable semiconducting oxide utilized in research for its potential as a catalyst in oxygen-evolution reactions.
What is AlFeO3 used for?
What is the band gap of AlFeO3?
Is AlFeO3 a metal, semiconductor, or insulator?
Is AlFeO3 thermodynamically stable?
What is the crystal structure of AlFeO3?
What is the density of AlFeO3?
How many polymorphs of AlFeO3 are known?
How is AlFeO3 synthesized?
What elements does AlFeO3 contain?
Where does the data for AlFeO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the class of oxide oxygen-evolution catalysts, AlFeO3 occupies a distinct niche compared to more conventional materials like LiCoO2 or NiO. While many members of this group are prized for their high thermodynamic stability and well-defined electrochemical pathways, AlFeO3 is characterized by its metastable nature, which offers unique structural flexibility that is not typically found in more rigid perovskite-related oxides like LaMnO3.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
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