CaFe2O4
calcium ferrite · calcium iron oxide
CaFe2O4 is a metallic calcium-iron oxide used as a catalyst for oxygen-evolution reactions in electrochemical systems.
About calcium ferrite
CaFe2O4 is a complex oxide belonging to the oxygen-evolution catalyst family. Characterized by its metallic electronic nature, this compound facilitates efficient charge transfer, making it a subject of interest for electrochemical energy conversion processes.
Its structural versatility is evidenced by the multiple reported configurations found in materials databases. By providing a stable framework for catalytic activity, calcium ferrite serves as a functional material in systems requiring robust performance under oxidative conditions.
Key Properties
Cross-validated computational properties for calcium ferrite, 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 CaFe2O4. 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 CaFe2O4, 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. |
|---|---|---|---|---|---|
| Pmmn (No. 59) | orthorhombic | 2.08 | 0.0119 | -7.711 | 4.22 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0178 | -7.705 | 4.78 |
| Cmcm (No. 63) | orthorhombic | 0.98 | 0.0417 | -7.681 | 4.60 |
| Fd-3m (No. 227) | cubic | 1.74 | 0.0443 | -7.678 | 4.20 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0526 | -1.919 | — |
| P3m1 (No. 156) | trigonal | 1.34 | 0.0528 | -7.670 | 4.07 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0542 | -7.668 | 4.14 |
| P-1 (No. 2) | triclinic | 1.48 | 0.0725 | -7.650 | 4.08 |
| Cm (No. 8) | monoclinic | 1.30 | 0.0741 | -7.648 | 4.06 |
| R3m (No. 160) | trigonal | 1.65 | 0.0822 | -7.640 | 4.06 |
| Cm (No. 8) | monoclinic | 1.58 | 0.1144 | -7.608 | 4.09 |
| Cm (No. 8) | monoclinic | 0.00 | 0.1168 | -1.855 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaFe2O4.
Applications
Where calcium ferrite is used.
Patent Landscape
1 patent reference CaFe2O4 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 9246170 | MgMn2O4 with a crystal structure analogue to CaFe2O4, CaMn2O4, or CaTi2O4 as rechargeable magnesium battery ca | — | — |
Frequently Asked Questions
Common questions about calcium ferrite, answered from cross-validated data.
What is CaFe2O4?
CaFe2O4 is a metallic calcium-iron oxide used as a catalyst for oxygen-evolution reactions in electrochemical systems.
What is CaFe2O4 used for?
What is the band gap of CaFe2O4?
Is CaFe2O4 a metal, semiconductor, or insulator?
Is CaFe2O4 thermodynamically stable?
What is the crystal structure of CaFe2O4?
What is the density of CaFe2O4?
How many polymorphs of CaFe2O4 are known?
How is CaFe2O4 synthesized?
What elements does CaFe2O4 contain?
Where does the data for CaFe2O4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the broader class of oxygen-evolution catalysts, CaFe2O4 occupies a distinct niche compared to transition metal oxides like NiO or layered lithium-based materials such as LiCoO2. While many of its peers are primarily studied for their ionic conductivity or battery electrode performance, the metallic character of CaFe2O4 positions it as a specialized candidate for electrocatalytic applications where high conductivity is essential.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- 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)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (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)
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