Ca2Fe3O8
Ca2Fe3O8 is a semiconducting calcium iron oxide that serves as a potential catalyst for oxygen-evolution reactions in electrochemical systems.
About Ca2Fe3O8
Ca2Fe3O8 is a complex ternary oxide that functions as a semiconducting material within the oxygen-evolution catalyst class. Its electronic properties and structural arrangement make it a subject of interest for researchers investigating efficient water-splitting and electrochemical energy conversion processes. The compound is characterized by its near-hull thermodynamic stability, suggesting that it is a viable candidate for experimental synthesis. With multiple reported structures, it offers a versatile platform for studying how atomic configuration influences catalytic activity in transition metal-based oxides.
Key Properties
Cross-validated computational properties for Ca2Fe3O8, aggregated across 3 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 Ca2Fe3O8. 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 Ca2Fe3O8, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.00 | 0.0041 | -2.065 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0163 | -2.053 | — |
| P-1 (No. 2) | triclinic | 0.64 | 0.0209 | -7.330 | 3.82 |
| C2 (No. 5) | monoclinic | 0.27 | 0.0328 | -7.318 | 3.89 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0364 | -7.314 | 3.85 |
| P63mc (No. 186) | hexagonal | 0.00 | 0.1309 | -7.220 | 3.71 |
| P63mc (No. 186) | hexagonal | 0.00 | 0.1339 | -1.935 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 4.63 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.31 |
| P63mc (No. 186) | hexagonal | — | — | — | 3.71 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.85 |
| P63mc (No. 186) | hexagonal | — | — | — | 4.36 |
Applications
Where Ca2Fe3O8 is used.
Frequently Asked Questions
Common questions about Ca2Fe3O8, answered from cross-validated data.
What is Ca2Fe3O8?
Ca2Fe3O8 is a semiconducting calcium iron oxide that serves as a potential catalyst for oxygen-evolution reactions in electrochemical systems.
What is Ca2Fe3O8 used for?
What is the band gap of Ca2Fe3O8?
Is Ca2Fe3O8 a metal, semiconductor, or insulator?
Is Ca2Fe3O8 thermodynamically stable?
What is the crystal structure of Ca2Fe3O8?
What is the density of Ca2Fe3O8?
How many polymorphs of Ca2Fe3O8 are known?
What elements does Ca2Fe3O8 contain?
Where does the data for Ca2Fe3O8 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the well-established battery cathode materials such as LiCoO2 or LiMn2O4, Ca2Fe3O8 occupies a niche as a potential catalyst for oxygen evolution. While perovskite-related structures like LaMnO3 or BiFeO3 are frequently studied for their magnetic and electronic properties, Ca2Fe3O8 provides a distinct structural framework that differentiates it from the more common layered or simple perovskite oxides in this class.
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)
- 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.
Analyze Ca2Fe3O8 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →