Fe2Si
diiron monosilicide
This compound is a binary iron silicide phase that forms as part of the iron-silicon system. It is primarily studied for its structural properties and its role in the formation of metallic alloys and intermetallic materials.
Key Properties
Cross-validated computational properties for Fe2Si, 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 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0048 | -7.812 | 7.32 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0686 | -7.748 | 7.12 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.1260 | -7.691 | 7.18 |
| No. 0 | unknown | — | — | — | 1.26 |
| No. 0 | unknown | — | — | — | 1.37 |
| No. 0 | unknown | — | — | — | 1.31 |
| No. 0 | unknown | — | — | — | 1.28 |
| No. 0 | unknown | — | — | — | 1.26 |
| No. 0 | unknown | — | — | — | 1.32 |
| No. 0 | unknown | — | — | — | 1.29 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 7.12 |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 6.08 |
Applications
Where Fe2Si is used.
Frequently Asked Questions
Common questions about Fe2Si, answered from cross-validated data.
What is Fe2Si?
This compound is a binary iron silicide phase that forms as part of the iron-silicon system. It is primarily studied for its structural properties and its role in the formation of metallic alloys and intermetallic materials.
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?
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).
- mpaloe — Data from mpaloe.
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