Cr2FeO4
Cr2FeO4 is a stable, semiconducting oxide material utilized in the development of efficient catalysts for oxygen-evolution reactions.
About Cr2FeO4
Cr2FeO4 is a semiconducting oxide that sits on the thermodynamic convex hull, indicating high stability. As a member of the oxygen-evolution catalyst family, it is characterized by its robust structural framework, which has been documented through numerous reported crystal structures across multiple databases. Its electronic properties make it a subject of interest for researchers investigating efficient water-splitting technologies. The material is primarily studied for its role in electrochemical processes where oxygen evolution is the rate-limiting step. By leveraging its stable oxide lattice, scientists aim to develop more durable and effective catalysts that can withstand the harsh conditions of industrial electrolysis.
Key Properties
Cross-validated computational properties for Cr2FeO4, 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 Cr2FeO4. 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 Cr2FeO4, 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. |
|---|---|---|---|---|---|
| — | — | 2.19 | 0.0000 | -2.283 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0000 | -1.877 | — |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0000 | -8.976 | 4.77 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0001 | -1.877 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0028 | -8.973 | 5.04 |
| Pnma (No. 62) | orthorhombic | 2.32 | 0.0823 | -8.894 | 4.90 |
| — | — | 0.00 | 0.1099 | -2.173 | — |
| Cmcm (No. 63) | orthorhombic | 1.61 | 0.1300 | -8.846 | 5.25 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.2401 | -1.637 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.3474 | -1.530 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.21 |
| Fd-3m (No. 227) | cubic | — | — | — | — |
Applications
Where Cr2FeO4 is used.
Frequently Asked Questions
Common questions about Cr2FeO4, answered from cross-validated data.
What is Cr2FeO4?
Cr2FeO4 is a stable, semiconducting oxide material utilized in the development of efficient catalysts for oxygen-evolution reactions.
What is Cr2FeO4 used for?
What is the band gap of Cr2FeO4?
Is Cr2FeO4 a metal, semiconductor, or insulator?
Is Cr2FeO4 thermodynamically stable?
What is the crystal structure of Cr2FeO4?
How many polymorphs of Cr2FeO4 are known?
What elements does Cr2FeO4 contain?
Where does the data for Cr2FeO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse group of oxygen-evolution catalysts, Cr2FeO4 stands out for its specific thermodynamic stability compared to more complex layered oxides like LiCoO2 or LiNiO2. While materials such as BiFeO3 and LaMnO3 are widely recognized for their perovskite-based functionality, Cr2FeO4 offers a distinct spinel-like structural alternative that provides unique catalytic pathways for oxygen production.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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