Ca4Fe9O17
Ca4Fe9O17 is a metastable, semiconducting iron-based oxide explored for its potential performance as a catalyst in oxygen-evolution reactions.
About Ca4Fe9O17
Ca4Fe9O17 is a semiconducting oxide that functions within the specialized class of oxygen-evolution catalysts. Its complex stoichiometry and metastable nature make it a subject of significant interest for researchers aiming to optimize catalytic performance in electrochemical systems.
As a material characterized by its specific iron-calcium-oxygen arrangement, it serves as a platform for studying charge transfer mechanisms during water splitting. Its electronic behavior is central to its potential utility in sustainable energy technologies where efficient oxygen production is a critical bottleneck.
Key Properties
Cross-validated computational properties for Ca4Fe9O17, 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 Ca4Fe9O17. 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 Ca4Fe9O17, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -2.118 | — |
| C2 (No. 5) | monoclinic | 0.16 | 0.0259 | -7.728 | 4.22 |
| C2 (No. 5) | monoclinic | 0.00 | 0.0901 | -1.833 | — |
| C2 (No. 5) | monoclinic | 0.00 | — | -6.729 | 4.23 |
| C2 (No. 5) | monoclinic | — | — | — | 4.68 |
| C2 (No. 5) | monoclinic | — | — | — | 4.22 |
| C2 (No. 5) | monoclinic | — | — | — | 4.48 |
Applications
Where Ca4Fe9O17 is used.
Frequently Asked Questions
Common questions about Ca4Fe9O17, answered from cross-validated data.
What is Ca4Fe9O17?
Ca4Fe9O17 is a metastable, semiconducting iron-based oxide explored for its potential performance as a catalyst in oxygen-evolution reactions.
What is Ca4Fe9O17 used for?
What is the band gap of Ca4Fe9O17?
Is Ca4Fe9O17 a metal, semiconductor, or insulator?
Is Ca4Fe9O17 thermodynamically stable?
What is the crystal structure of Ca4Fe9O17?
What is the density of Ca4Fe9O17?
How many polymorphs of Ca4Fe9O17 are known?
What elements does Ca4Fe9O17 contain?
Where does the data for Ca4Fe9O17 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the broad landscape of oxide oxygen-evolution catalysts, Ca4Fe9O17 occupies a distinct niche compared to more conventional perovskite-structured materials like LaMnO3 or BiFeO3. While many of its class members are highly stable, this compound is noted for its metastability, offering a different structural pathway for catalytic activity that contrasts with the robust, well-studied frameworks of lithium-based oxides like LiCoO2 or LiMn2O4.
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)
- 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)
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (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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