CaFeO2
CaFeO2 is a semiconducting iron-based oxide that serves as a potential catalyst for oxygen-evolution reactions in electrochemical systems.
About CaFeO2
CaFeO2 is a semiconducting oxide that functions as a catalyst for the oxygen-evolution reaction. Its structural configuration and electronic properties position it as a significant material within the broader family of transition metal oxides designed for energy conversion processes. The compound is considered to be near the thermodynamic hull, suggesting that it is a viable target for experimental synthesis and further characterization in laboratory settings. Given the extensive number of reported structures associated with this composition, it remains a subject of high interest for researchers exploring new electrocatalytic pathways. Its role in facilitating complex chemical transformations highlights the importance of iron-based oxides in sustainable energy technologies.
Key Properties
Cross-validated computational properties for CaFeO2, 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 CaFeO2. 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 CaFeO2, 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. |
|---|---|---|---|---|---|
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0000 | -2.259 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0009 | -2.258 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0009 | -2.258 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0109 | -2.248 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0125 | -2.247 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0127 | -2.247 | — |
| — | — | 1.75 | 0.0235 | -2.346 | — |
| — | — | 1.75 | 0.0237 | -2.346 | — |
| — | — | 1.08 | 0.0264 | -2.343 | — |
| P-1 (No. 2) | triclinic | 2.36 | 0.0319 | -7.455 | 4.54 |
| P-421m (No. 113) | tetragonal | 1.81 | 0.0379 | -7.449 | 3.97 |
| — | — | 1.75 | 0.0455 | -2.324 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaFeO2.
Applications
Where CaFeO2 is used.
Frequently Asked Questions
Common questions about CaFeO2, answered from cross-validated data.
What is CaFeO2?
CaFeO2 is a semiconducting iron-based oxide that serves as a potential catalyst for oxygen-evolution reactions in electrochemical systems.
What is CaFeO2 used for?
What is the band gap of CaFeO2?
Is CaFeO2 a metal, semiconductor, or insulator?
Is CaFeO2 thermodynamically stable?
What is the crystal structure of CaFeO2?
How many polymorphs of CaFeO2 are known?
How is CaFeO2 synthesized?
What elements does CaFeO2 contain?
Where does the data for CaFeO2 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the class of oxygen-evolution catalysts, CaFeO2 occupies a distinct space compared to highly studied perovskites like LaMnO3 or BiFeO3. While many of its siblings, such as LiCoO2 or LiNiO2, are primarily utilized in battery cathode applications, CaFeO2 is specifically investigated for its catalytic activity in water splitting and related electrochemical reactions, offering a unique electronic profile that differentiates it from the more conventional lithium-based metal oxides.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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.
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