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Fe2Si

Alexandria ALEX

Alex-ID: agm005457623 · Space group: Imma (#74)

Basic Information

Formula
Fe2Si
Alex-ID
agm005457623
Elements
2
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
71.34
ų
Cell a
8.0406
Å
Cell b
8.0406
Å
Cell c
8.0406
Å
α angle
162.06
°
β angle
153.52
°
γ angle
32.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Si
Fe
4.00 · 66.7%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4864
eV/atom
Formation energy
0.1062
eV/atom
Corrected total energy
-44.0593
eV
Raw total energy
-44.0593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
4.9561
Total magnetisation
3.9445
μB

Additional Information

Prototype ID

AB2_2258_spg74

Decomposition

Fe3Si FeSi

Computed at

2023-03-21 23:08:38.374218

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005457623).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005457623
data_agm005457623
_cell_length_a     8.04065
_cell_length_b     8.04065
_cell_length_c     8.04065
_cell_angle_alpha  162.06457
_cell_angle_beta   153.51572
_cell_angle_gamma  32.17121
_cell_volume       71.34035
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Fe1 Fe 0.93615 0.18615 0.75000 1.00000
  Fe2 Fe 0.06385 0.81385 0.25000 1.00000
  Fe3 Fe 0.78644 0.03644 0.75000 1.00000
  Fe4 Fe 0.21356 0.96356 0.25000 1.00000
  Si1 Si 0.37647 0.62647 0.75000 1.00000
  Si2 Si 0.62353 0.37353 0.25000 1.00000
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