CaFeO3
calcium ferrate · calcium iron trioxide
CaFeO3 is a stable, semimetallic oxide material frequently investigated for its catalytic properties in electrochemical oxygen-evolution processes.
About calcium ferrate
CaFeO3 is a robust, thermodynamically stable oxide that exhibits semimetallic electronic characteristics. Its structural flexibility, evidenced by numerous reported configurations, makes it a significant candidate for advanced electrochemical research and catalytic applications.
As a member of the oxygen-evolution catalyst class, this compound plays a vital role in energy conversion technologies. Its ability to facilitate efficient charge transfer, combined with its inherent stability, positions it as a key material for developing high-performance electrodes in water-splitting devices.
Key Properties
Cross-validated computational properties for calcium ferrate, 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 CaFeO3. 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 CaFeO3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -2.264 | — |
| — | — | 0.00 | 0.0000 | -2.197 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -7.292 | 4.53 |
| — | — | 0.00 | 0.0020 | -2.195 | — |
| P21/c (No. 14) | monoclinic | 0.06 | 0.0046 | -7.288 | 4.22 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0122 | -2.252 | — |
| — | — | 0.00 | 0.0162 | -2.180 | — |
| — | — | 0.00 | 0.0165 | -2.180 | — |
| — | — | 0.00 | 0.0225 | -2.174 | — |
| — | — | 0.00 | 0.0343 | -2.162 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0358 | -2.228 | — |
| — | — | 0.00 | 0.0396 | -2.157 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaFeO3.
Applications
Where calcium ferrate is used.
Frequently Asked Questions
Common questions about calcium ferrate, answered from cross-validated data.
What is CaFeO3?
CaFeO3 is a stable, semimetallic oxide material frequently investigated for its catalytic properties in electrochemical oxygen-evolution processes.
What is CaFeO3 used for?
What is the band gap of CaFeO3?
Is CaFeO3 a metal, semiconductor, or insulator?
Is CaFeO3 thermodynamically stable?
What is the crystal structure of CaFeO3?
What is the density of CaFeO3?
How many polymorphs of CaFeO3 are known?
How is CaFeO3 synthesized?
What elements does CaFeO3 contain?
Where does the data for CaFeO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse landscape of oxygen-evolution catalysts, CaFeO3 distinguishes itself through its semimetallic nature, contrasting with the more insulating behavior often found in oxides like NiO. While complex layered systems such as La2NiO4 or LiCoO2 are frequently explored for their ionic mobility, CaFeO3 offers a unique electronic profile that bridges the gap between simple binary oxides and more intricate perovskite-based catalysts like LaMnO3.
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)
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