FeSi2
Iron disilicide · Ferrous silicide
Iron disilicide is a semiconducting intermetallic compound composed of iron and silicon. It is primarily investigated for its potential in thermoelectric power generation and optoelectronic devices due to its favorable material properties.
Key Properties
Cross-validated computational properties for Iron disilicide, aggregated across 4 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 FeSi2, 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. |
|---|---|---|---|---|---|
| Cmce (No. 64) | orthorhombic | 0.70 | 0.0000 | -6.836 | 5.08 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0703 | -6.766 | 5.08 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 4.64 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 4.60 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 4.53 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.84 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 4.80 |
| — | — | — | — | — | 4.74 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.56 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.32 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.85 |
| Pm (No. 6) | Monoclinic | — | — | — | 5.35 |
Applications
Where Iron disilicide is used.
Frequently Asked Questions
Common questions about Iron disilicide, answered from cross-validated data.
What is FeSi2?
Iron disilicide is a semiconducting intermetallic compound composed of iron and silicon. It is primarily investigated for its potential in thermoelectric power generation and optoelectronic devices due to its favorable material properties.
What is FeSi2 used for?
What is the band gap of FeSi2?
Is FeSi2 a metal, semiconductor, or insulator?
Is FeSi2 thermodynamically stable?
What is the crystal structure of FeSi2?
What is the density of FeSi2?
How many polymorphs of FeSi2 are known?
What elements does FeSi2 contain?
Where does the data for FeSi2 come from?
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).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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