FeSi
Iron monosilicide · Ferrosilicon
FeSi is a stable, semiconducting iron-silicon compound widely studied for its diverse structural configurations and electronic properties.
About Iron monosilicide
Iron monosilicide is a robust, thermodynamically stable compound that sits prominently on the convex hull of the iron-silicon system. As a semiconducting material, it exhibits unique electronic properties that distinguish it from purely metallic or insulating silicides, making it a subject of significant interest in condensed matter physics and materials engineering.
Its structural versatility is evidenced by the extensive number of reported crystal structures across major databases. This structural richness allows researchers to manipulate its properties for specialized applications, leveraging its stability to maintain performance under diverse processing conditions.
Key Properties
Cross-validated computational properties for Iron monosilicide, 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 FeSi. 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 FeSi, 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. |
|---|---|---|---|---|---|
| P213 (No. 198) | cubic | 0.18 | 0.0000 | -7.424 | 6.53 |
| No. 0 | unknown | — | — | — | 6.15 |
| No. 0 | unknown | — | — | — | 6.10 |
| No. 0 | unknown | — | — | — | 6.17 |
| No. 0 | unknown | — | — | — | 6.06 |
| No. 0 | unknown | — | — | — | 6.27 |
| No. 0 | unknown | — | — | — | 6.31 |
| No. 0 | unknown | — | — | — | 6.35 |
| No. 0 | unknown | — | — | — | 6.06 |
| No. 0 | unknown | — | — | — | 6.18 |
| No. 0 | unknown | — | — | — | 6.13 |
| No. 0 | unknown | — | — | — | 6.22 |
Applications
Where Iron monosilicide is used.
Frequently Asked Questions
Common questions about Iron monosilicide, answered from cross-validated data.
What is FeSi?
FeSi is a stable, semiconducting iron-silicon compound widely studied for its diverse structural configurations and electronic properties.
What is FeSi used for?
What is the band gap of FeSi?
Is FeSi a metal, semiconductor, or insulator?
Is FeSi thermodynamically stable?
What is the crystal structure of FeSi?
What is the density of FeSi?
How many polymorphs of FeSi are known?
What elements does FeSi contain?
Where does the data for FeSi come from?
How It Compares
Within the silicon anode materials class.
Within the class of silicon-based materials, FeSi offers a distinct semiconducting profile compared to the more metallic-like behavior found in silicides such as MoSi2. While materials like Si serve as the fundamental semiconductor standard, FeSi provides a complex, transition-metal-doped framework that contrasts with the simpler binary structures of Mg2Si or NaSi, offering a unique platform for studying electron correlation effects.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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