CrFeO3
CrFeO3 is a semiconducting oxide compound primarily researched for its potential as a catalyst in oxygen-evolution reactions.
About CrFeO3
CrFeO3 is a semiconducting oxide that functions as an oxygen-evolution catalyst. Its electronic structure and near-hull thermodynamic stability make it a viable candidate for experimental synthesis and investigation in electrochemical systems. The material is primarily studied for its potential role in facilitating water-splitting reactions. By leveraging its catalytic properties, researchers aim to improve the efficiency of sustainable energy storage and conversion technologies.
Key Properties
Cross-validated computational properties for CrFeO3, aggregated across 4 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 CrFeO3. 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 CrFeO3, 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. |
|---|---|---|---|---|---|
| — | — | 1.56 | 0.0026 | -2.065 | — |
| R-3 (No. 148) | trigonal | 0.00 | 0.0100 | -8.620 | 5.15 |
| — | — | 1.05 | 0.0845 | -1.983 | — |
| P1 (No. 1) | triclinic | 0.67 | 0.3816 | -8.249 | 4.03 |
| P1 (No. 1) | triclinic | 0.43 | 0.3990 | -8.231 | 4.18 |
| P1 (No. 1) | triclinic | 0.39 | 0.4075 | -8.223 | 4.04 |
| P1 (No. 1) | triclinic | 0.44 | 0.4078 | -8.222 | 3.97 |
| P1 (No. 1) | triclinic | 0.09 | 0.4303 | -8.200 | 4.12 |
| P1 (No. 1) | triclinic | 0.48 | 0.4474 | -8.183 | 3.99 |
| P1 (No. 1) | triclinic | 0.48 | 0.4584 | -8.172 | 4.05 |
| — | — | 0.00 | 0.7118 | -1.356 | — |
| P1 (No. 1) | triclinic | 0.78 | 0.7591 | -7.871 | 3.62 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CrFeO3.
Applications
Where CrFeO3 is used.
Frequently Asked Questions
Common questions about CrFeO3, answered from cross-validated data.
What is CrFeO3?
CrFeO3 is a semiconducting oxide compound primarily researched for its potential as a catalyst in oxygen-evolution reactions.
What is CrFeO3 used for?
What is the band gap of CrFeO3?
Is CrFeO3 a metal, semiconductor, or insulator?
Is CrFeO3 thermodynamically stable?
What is the crystal structure of CrFeO3?
What is the density of CrFeO3?
How many polymorphs of CrFeO3 are known?
How is CrFeO3 synthesized?
What elements does CrFeO3 contain?
Where does the data for CrFeO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxide oxygen-evolution catalysts, CrFeO3 occupies a distinct niche compared to more conventional materials like LiCoO2 or LiMn2O4. While many class members are optimized for lithium-ion battery cathodes, CrFeO3 is specifically evaluated for its catalytic surface activity, positioning it closer to the functional role of perovskite-based oxides like LaMnO3 or BiFeO3 in electrochemical applications.
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)
- 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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