GaFeO3
GaFeO3 is a metastable semiconducting oxide being researched for its potential as a catalyst in oxygen-evolution reactions.
About GaFeO3
GaFeO3 is a complex oxide featuring a semiconducting electronic structure. As a metastable material, it represents an intriguing candidate for catalytic applications where specific structural arrangements are required to facilitate surface reactions.
Its role as an oxygen-evolution catalyst positions it within the broader search for efficient, non-precious metal alternatives in electrochemical energy conversion. The material's unique combination of gallium and iron ions provides a distinct framework for studying charge transfer processes essential for water oxidation.
Key Properties
Cross-validated computational properties for GaFeO3, aggregated across 2 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 GaFeO3. 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 GaFeO3, 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. |
|---|---|---|---|---|---|
| — | — | 1.81 | 0.0000 | -1.877 | — |
| — | — | 1.91 | 0.0347 | -1.843 | — |
| Pna21 (No. 33) | orthorhombic | 2.10 | 0.0358 | -7.221 | 5.28 |
| P1 (No. 1) | triclinic | 2.12 | 0.0367 | -7.220 | 5.29 |
| Pna21 (No. 33) | orthorhombic | 0.03 | 0.0816 | -1.644 | — |
| — | — | 1.53 | 0.1167 | -1.761 | — |
| — | — | 0.00 | 0.8892 | -0.988 | — |
| — | — | 0.00 | 0.8979 | -0.979 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.9413 | -6.315 | 5.32 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.9707 | -6.286 | 5.21 |
| P1 (No. 1) | triclinic | 0.00 | 4.6810 | -2.575 | 5.29 |
| R3c (No. 161) | trigonal | — | — | — | 5.83 |
Synthesis Routes
Literature-extracted synthesis procedures targeting GaFeO3.
Applications
Where GaFeO3 is used.
Frequently Asked Questions
Common questions about GaFeO3, answered from cross-validated data.
What is GaFeO3?
GaFeO3 is a metastable semiconducting oxide being researched for its potential as a catalyst in oxygen-evolution reactions.
What is GaFeO3 used for?
What is the band gap of GaFeO3?
Is GaFeO3 a metal, semiconductor, or insulator?
Is GaFeO3 thermodynamically stable?
What is the crystal structure of GaFeO3?
What is the density of GaFeO3?
How many polymorphs of GaFeO3 are known?
How is GaFeO3 synthesized?
What elements does GaFeO3 contain?
Where does the data for GaFeO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the highly stable and widely utilized LiCoO2 or the spinel-structured LiMn2O4, GaFeO3 exists in a metastable state, which offers unique opportunities for tuning its catalytic activity through structural engineering. While materials like BiFeO3 share similar multiferroic or perovskite-related characteristics, GaFeO3 is distinguished by its specific stoichiometry and the interplay between its semiconducting nature and its potential for oxygen-evolution performance.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
Analyze GaFeO3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →