Fe2Hf2O6
Fe2Hf2O6 is a metastable semiconducting oxide utilized in the development of oxygen-evolution catalysts for electrochemical applications.
About Fe2Hf2O6
Fe2Hf2O6 is a semiconducting oxide that functions within the class of oxygen-evolution catalysts. Its metastable nature suggests a complex synthesis landscape, which is reflected in the multiple structures reported for this specific stoichiometry across major materials databases.
This compound serves as a specialized candidate for electrochemical research, where its electronic properties are leveraged to facilitate oxygen-evolution reactions. By incorporating hafnium into an iron-oxide framework, it provides an alternative structural motif for catalytic surface activity.
Key Properties
Cross-validated computational properties for Fe2Hf2O6, 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.
Reported Structures
Lowest-energy structures reported for Fe2Hf2O6, 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 | 2.91 | 0.0627 | -9.596 | 7.96 |
| Pnma (No. 62) | orthorhombic | 2.36 | 0.0962 | -9.563 | 7.96 |
| R-3c (No. 167) | — | — | — | — | — |
| R3c (No. 161) | — | — | — | — | — |
| R-3c (No. 167) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| R-3 (No. 148) | — | — | — | — | — |
| R3c (No. 161) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| R-3 (No. 148) | — | — | — | — | — |
| R3c (No. 161) | — | — | — | — | — |
| R3c (No. 161) | — | — | — | — | — |
Applications
Where Fe2Hf2O6 is used.
Frequently Asked Questions
Common questions about Fe2Hf2O6, answered from cross-validated data.
What is Fe2Hf2O6?
Fe2Hf2O6 is a metastable semiconducting oxide utilized in the development of oxygen-evolution catalysts for electrochemical applications.
What is Fe2Hf2O6 used for?
What is the band gap of Fe2Hf2O6?
Is Fe2Hf2O6 a metal, semiconductor, or insulator?
Is Fe2Hf2O6 thermodynamically stable?
What is the crystal structure of Fe2Hf2O6?
What is the density of Fe2Hf2O6?
How many polymorphs of Fe2Hf2O6 are known?
What elements does Fe2Hf2O6 contain?
Where does the data for Fe2Hf2O6 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the highly stable and widely utilized transition metal oxides such as NiO or the layered lithium-based cathodes like LiCoO2 and LiNiO2, Fe2Hf2O6 occupies a more niche, metastable position within the broader family of oxygen-evolution catalysts. While perovskite-structured members like LaMnO3 and BiFeO3 are frequently studied for their robust catalytic performance, Fe2Hf2O6 offers a distinct elemental combination that broadens the structural diversity available for testing in electrochemical systems.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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