Fe5Si3
Fe5Si3 is a metastable metallic iron silicide compound investigated for its potential role in silicon-based battery anode architectures.
About Fe5Si3
Fe5Si3 is a metallic iron silicide that functions within the broader category of silicon-based anode materials. As a metastable phase, it represents a complex structural arrangement of iron and silicon atoms that is of significant interest for understanding phase evolution in battery electrodes. Its metallic electronic character distinguishes it from traditional semiconductor-based anode components. Researchers study this compound to better understand how iron-silicon interactions influence the structural integrity and electrochemical performance of high-capacity anode systems. Its presence in multiple structural databases highlights its importance as a subject of fundamental materials science investigation.
Key Properties
Cross-validated computational properties for Fe5Si3, 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.
Reported Structures
Lowest-energy structures reported for Fe5Si3, 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. |
|---|---|---|---|---|---|
| P63/mcm (No. 193) | hexagonal | 0.00 | 0.0340 | -7.684 | 6.63 |
| Ia-3d (No. 230) | cubic | 0.00 | 0.2105 | -7.508 | 6.86 |
| I4/mcm (No. 140) | — | — | — | — | — |
| P63/mcm (No. 193) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| P63/mcm (No. 193) | Hexagonal | — | — | — | 6.63 |
| P63/mcm (No. 193) | — | — | — | — | — |
| P63/mcm (No. 193) | Hexagonal | — | — | — | 6.70 |
| P63/mcm (No. 193) | Hexagonal | — | — | — | 6.68 |
Applications
Where Fe5Si3 is used.
Frequently Asked Questions
Common questions about Fe5Si3, answered from cross-validated data.
What is Fe5Si3?
Fe5Si3 is a metastable metallic iron silicide compound investigated for its potential role in silicon-based battery anode architectures.
What is Fe5Si3 used for?
What is the band gap of Fe5Si3?
Is Fe5Si3 a metal, semiconductor, or insulator?
Is Fe5Si3 thermodynamically stable?
What is the crystal structure of Fe5Si3?
What is the density of Fe5Si3?
How many polymorphs of Fe5Si3 are known?
What elements does Fe5Si3 contain?
Where does the data for Fe5Si3 come from?
How It Compares
Within the silicon anode materials class.
Unlike the stable semiconducting phases such as Si or the widely utilized Mg2Si, Fe5Si3 exists as a metastable metallic variant. It occupies a unique niche compared to more common silicides like FeSi or MoSi2, offering a different stoichiometry that challenges conventional models of lithiation and structural stability during battery cycling.
Related Compounds
Other Silicon Anode Materials in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- mpaloe — Data from mpaloe.
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