Fe2Si
Fe2Si is a metallic iron-silicon compound being researched as a promising candidate for advanced battery anode technologies.
About Fe2Si
Fe2Si is a metallic iron silicide compound that sits near the thermodynamic stability hull, suggesting it is a viable candidate for experimental synthesis. Its metallic electronic character distinguishes it from many traditional semiconductor-based silicides, making it an interesting subject for materials scientists investigating conductive pathways in energy storage systems.
As a member of the silicon anode material class, this compound is studied for its ability to accommodate lithium ions during electrochemical cycling. Its structural versatility, evidenced by a high number of reported configurations across databases, highlights its potential utility in developing robust electrode architectures that can withstand the mechanical stresses of battery operation.
Key Properties
Cross-validated computational properties for Fe2Si, aggregated across 6 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 Fe2Si. 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 Fe2Si, 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 | 0.0046 | -0.386 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0048 | -7.812 | 7.32 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0051 | -0.312 | — |
| — | — | 0.00 | 0.0501 | -0.340 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0686 | -7.748 | 7.12 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0738 | -0.243 | — |
| — | — | 0.00 | 0.0800 | -0.310 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.1177 | -0.199 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.1260 | -7.691 | 7.18 |
| — | — | 0.00 | 0.4903 | 0.100 | — |
| — | — | 0.00 | 0.9558 | 0.566 | — |
| — | — | 0.00 | 2.3872 | 1.997 | — |
Applications
Where Fe2Si is used.
Frequently Asked Questions
Common questions about Fe2Si, answered from cross-validated data.
What is Fe2Si?
Fe2Si is a metallic iron-silicon compound being researched as a promising candidate for advanced battery anode technologies.
What is Fe2Si used for?
What is the band gap of Fe2Si?
Is Fe2Si a metal, semiconductor, or insulator?
Is Fe2Si thermodynamically stable?
What is the crystal structure of Fe2Si?
What is the density of Fe2Si?
How many polymorphs of Fe2Si are known?
What elements does Fe2Si contain?
Where does the data for Fe2Si come from?
How It Compares
Within the silicon anode materials class.
Within the diverse family of silicon-based anode materials, Fe2Si offers a unique metallic profile compared to the more traditional semiconductor-like Si or the silicide Mg2Si. While materials like MoSi2 are often investigated for their high-temperature structural stability, Fe2Si is primarily evaluated for its potential to improve the electrical conductivity and cycle life of silicon-rich 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
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