Fe2Si2
Fe2Si2 has a DFT band gap of 0.18 eV across 64 reported structures in 14 space groups; its lowest-energy polymorph is cubic (P213 (No. 198)). Cross-validated across 5 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Fe2Si2, 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.
0.18 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
64
5 databases, 14 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Fe2Si2, 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 |
Reference
Frequently Asked Questions
Common questions about Fe2Si2, answered from cross-validated data.
What is the band gap of Fe2Si2?
Fe2Si2 has a DFT-computed band gap of 0.18 eV across 64 reported structures.
More questions
Is Fe2Si2 a metal, semiconductor, or insulator?
With a band gap up to 0.18 eV it is a semiconductor.
Is Fe2Si2 thermodynamically stable?
Yes — Fe2Si2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Fe2Si2?
The lowest-energy reported polymorph of Fe2Si2 is cubic symmetry, space group P213 (No. 198).
What is the density of Fe2Si2?
The computed density of the ground-state structure of Fe2Si2 is 6.53 g/cm³.
How many polymorphs of Fe2Si2 are known?
64 structures of Fe2Si2 are reported across 5 databases, spanning 14 distinct space groups.
What elements does Fe2Si2 contain?
Fe2Si2 contains Fe and Si (2 elements).
Where does the data for Fe2Si2 come from?
Fe2Si2 data is cross-referenced from materials_project, cod.
Explore
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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