K6Fe2O5
K6Fe2O5 is a semiconducting iron-based oxide studied for its potential role in electrochemical oxygen-evolution processes.
About K6Fe2O5
K6Fe2O5 is a complex oxide containing iron, potassium, and oxygen that functions as a semiconducting material. Within the field of oxygen-evolution catalysts, it represents a specialized composition that has been documented across multiple structural databases, reflecting significant interest in its atomic arrangement.
Due to its position above the thermodynamic hull, this compound is considered metastable, which presents unique challenges and opportunities for synthesis and characterization. Its electronic properties make it a subject of fundamental study for researchers looking to optimize catalytic performance in electrochemical systems.
Key Properties
Cross-validated computational properties for K6Fe2O5, 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 K6Fe2O5. 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 K6Fe2O5, 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. |
|---|---|---|---|---|---|
| — | — | 1.53 | 0.0000 | -1.474 | — |
| Cm (No. 8) | monoclinic | 0.87 | 0.0000 | -1.424 | — |
| Cm (No. 8) | monoclinic | 1.46 | 0.6428 | -4.572 | 2.74 |
| Cm (No. 8) | monoclinic | — | — | — | 2.74 |
| Cm (No. 8) | monoclinic | — | — | — | 2.74 |
| Cm (No. 8) | monoclinic | — | — | — | 2.74 |
Applications
Where K6Fe2O5 is used.
Frequently Asked Questions
Common questions about K6Fe2O5, answered from cross-validated data.
What is K6Fe2O5?
K6Fe2O5 is a semiconducting iron-based oxide studied for its potential role in electrochemical oxygen-evolution processes.
What is K6Fe2O5 used for?
What is the band gap of K6Fe2O5?
Is K6Fe2O5 a metal, semiconductor, or insulator?
Is K6Fe2O5 thermodynamically stable?
What is the crystal structure of K6Fe2O5?
How many polymorphs of K6Fe2O5 are known?
What elements does K6Fe2O5 contain?
Where does the data for K6Fe2O5 come from?
Related Research
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the highly stable and widely utilized battery cathode materials such as LiCoO2 or LiMn2O4, K6Fe2O5 is characterized by its metastable nature, placing it in a distinct category compared to more robust perovskite-based catalysts like LaMnO3 or BiFeO3.
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)
- 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.
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