Fe2SiTi
Fe2SiTi has a DFT band gap of 0.40 eV across 2 reported structures in 2 space groups; its lowest-energy polymorph is cubic (Fm-3m (No. 225)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Fe2SiTi, aggregated across 2 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.
0.40 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
2
2 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Fe2SiTi, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.40 | 0.0000 | -8.240 | 6.92 |
| R-3m (No. 166) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Fe2SiTi, answered from cross-validated data.
What is the band gap of Fe2SiTi?
Fe2SiTi has a DFT-computed band gap of 0.40 eV across 2 reported structures.
More questions
Is Fe2SiTi a metal, semiconductor, or insulator?
With a band gap up to 0.40 eV it is a semiconductor.
Is Fe2SiTi thermodynamically stable?
Yes — Fe2SiTi sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Fe2SiTi?
The lowest-energy reported polymorph of Fe2SiTi is cubic symmetry, space group Fm-3m (No. 225).
What is the density of Fe2SiTi?
The computed density of the ground-state structure of Fe2SiTi is 6.92 g/cm³.
How many polymorphs of Fe2SiTi are known?
2 structures of Fe2SiTi are reported across 2 databases, spanning 2 distinct space groups.
What elements does Fe2SiTi contain?
Fe2SiTi contains Fe, Si, and Ti (3 elements).
Where does the data for Fe2SiTi come from?
Fe2SiTi data is cross-referenced from materials_project, nomad.
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Related Compounds
Other Heusler Alloys in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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