Fe3Si
Iron silicide · Fe3Si
Fe3Si is a stable, metallic iron-silicon intermetallic compound used in materials science research.
About Iron silicide
Fe3Si is a thermodynamically stable intermetallic compound composed of iron and silicon. As a metallic phase, it exhibits distinct electronic behavior that differentiates it from the semiconducting or insulating silicides often explored in electronic applications. Its position on the convex hull confirms its structural robustness, making it a reliable subject for fundamental materials research.
This compound is primarily studied for its structural properties and its potential interactions within silicon-based systems. Its stability makes it a significant reference point for understanding phase formation and durability in complex alloy environments where iron and silicon coexist.
Key Properties
Cross-validated computational properties for Iron silicide, 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 Fe3Si. 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 Fe3Si, 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 | -0.328 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | -0.266 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | -0.266 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | -0.265 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | -8.013 | 7.29 |
| — | — | 0.00 | 0.0674 | -0.261 | — |
| — | — | 0.00 | 0.0767 | -0.251 | — |
| — | — | 0.00 | 0.0829 | -0.245 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0873 | -0.178 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0976 | -7.915 | 7.34 |
| Cm (No. 8) | monoclinic | — | — | — | 3.84 |
| Fm-3m (No. 225) | cubic | — | — | — | 7.30 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Fe3Si.
Applications
Where Iron silicide is used.
Frequently Asked Questions
Common questions about Iron silicide, answered from cross-validated data.
What is Fe3Si?
Fe3Si is a stable, metallic iron-silicon intermetallic compound used in materials science research.
What is Fe3Si used for?
What is the band gap of Fe3Si?
Is Fe3Si a metal, semiconductor, or insulator?
Is Fe3Si thermodynamically stable?
What is the crystal structure of Fe3Si?
How many polymorphs of Fe3Si are known?
How is Fe3Si synthesized?
What elements does Fe3Si contain?
Where does the data for Fe3Si come from?
How It Compares
Within the silicon anode materials class.
Unlike the semiconducting Si or the complex silicides like BaSi2 and MoSi2, Fe3Si is characterized by its metallic nature and high thermodynamic stability. While compounds like FeSi share a similar elemental composition, Fe3Si represents a distinct stoichiometric arrangement that offers different structural characteristics compared to the more commonly utilized Mg2Si or pure silicon anodes.
Related Compounds
Other Silicon Anode Materials 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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