Fe4O5F3
This iron oxyfluoride compound is a complex inorganic material studied for its unique structural properties and potential electrochemical behavior. It is primarily utilized in materials science research to explore advanced electrode materials for energy storage systems.
Key Properties
Cross-validated computational properties for Fe4O5F3, aggregated across 2 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 Fe4O5F3, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 0.00 | 0.0785 | -7.235 | 4.41 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0814 | -7.232 | 4.43 |
| Pc (No. 7) | monoclinic | 0.04 | 0.0855 | -7.228 | 4.42 |
| Cmcm (No. 63) | orthorhombic | 0.10 | 0.1016 | -7.212 | 4.37 |
| Amm2 (No. 38) | orthorhombic | 0.10 | 0.1023 | -7.211 | 4.39 |
| P1 (No. 1) | triclinic | 0.00 | 0.1045 | -7.209 | 4.44 |
| P1 (No. 1) | triclinic | 0.00 | 0.1051 | -7.208 | 4.35 |
| Cm (No. 8) | monoclinic | 0.00 | 0.1053 | -7.208 | 4.35 |
| Imm2 (No. 44) | orthorhombic | 0.00 | 0.1054 | -7.208 | 4.39 |
| Cm (No. 8) | monoclinic | 0.00 | 0.1067 | -7.207 | 4.31 |
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.1122 | -7.201 | 4.39 |
| P1 (No. 1) | triclinic | 0.00 | 0.1150 | -7.198 | 4.39 |
Applications
Where Fe4O5F3 is used.
Frequently Asked Questions
Common questions about Fe4O5F3, answered from cross-validated data.
What is Fe4O5F3?
This iron oxyfluoride compound is a complex inorganic material studied for its unique structural properties and potential electrochemical behavior. It is primarily utilized in materials science research to explore advanced electrode materials for energy storage systems.
What is Fe4O5F3 used for?
What is the band gap of Fe4O5F3?
Is Fe4O5F3 a metal, semiconductor, or insulator?
Is Fe4O5F3 thermodynamically stable?
What is the crystal structure of Fe4O5F3?
What is the density of Fe4O5F3?
How many polymorphs of Fe4O5F3 are known?
What elements does Fe4O5F3 contain?
Where does the data for Fe4O5F3 come from?
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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