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Fe2Si

Alexandria ALEX

Alex-ID: agm002187482 · Space group: Pnma (#62)

Basic Information

Formula
Fe2Si
Alex-ID
agm002187482
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
134.03
ų
Cell a
3.8149
Å
Cell b
4.8869
Å
Cell c
7.1892
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Si
Si
4.00 · 33.3%
Fe
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
-0.3066
eV/atom
Corrected total energy
-93.0733
eV
Raw total energy
-93.0733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
13.8188
Total magnetisation
12.9902
μB

Additional Information

Prototype ID

AB2_50_spg62

Decomposition

Fe3Si FeSi

Computed at

2018-06-17 18:00:36

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: agm002187482).

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 agm002187482
data_agm002187482
_cell_length_a     3.81491
_cell_length_b     4.88690
_cell_length_c     7.18924
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       134.02972
_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
  Si1 Si 0.25000 0.79611 0.39365 1.00000
  Si2 Si 0.75000 0.20389 0.60635 1.00000
  Si3 Si 0.25000 0.29611 0.10635 1.00000
  Si4 Si 0.75000 0.70389 0.89365 1.00000
  Fe1 Fe 0.75000 0.05796 0.27501 1.00000
  Fe2 Fe 0.25000 0.94204 0.72499 1.00000
  Fe3 Fe 0.75000 0.55796 0.22499 1.00000
  Fe4 Fe 0.25000 0.44204 0.77501 1.00000
  Fe5 Fe 0.25000 0.31418 0.43611 1.00000
  Fe6 Fe 0.75000 0.68582 0.56389 1.00000
  Fe7 Fe 0.25000 0.81418 0.06389 1.00000
  Fe8 Fe 0.75000 0.18582 0.93611 1.00000
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