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Fe2Si

Alexandria ALEX

Alex-ID: agm005463291 · Space group: C2/m (#12)

Basic Information

Formula
Fe2Si
Alex-ID
agm005463291
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
65.63
ų
Cell a
4.3899
Å
Cell b
4.3899
Å
Cell c
6.3336
Å
α angle
68.89
°
β angle
68.89
°
γ angle
35.51
°

Composition

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

Energy & Stability

Energy above hull
0.1694
eV/atom
Formation energy
-0.2107
eV/atom
Corrected total energy
-45.9612
eV
Raw total energy
-45.9612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0318
eV
DOS at Fermi level
5.4499
Total magnetisation
4.1601
μB

Additional Information

Prototype ID

AB2_2148_spg12

Decomposition

Fe3Si FeSi

Computed at

2023-03-21 22:59:30.573950

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: agm005463291).

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 agm005463291
data_agm005463291
_cell_length_a     4.38987
_cell_length_b     4.38987
_cell_length_c     6.33360
_cell_angle_alpha  68.89114
_cell_angle_beta   68.89114
_cell_angle_gamma  35.51132
_cell_volume       65.63246
_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 0.01915 0.01915 0.70542 1.00000
  Fe2 Fe 0.35201 0.35201 0.05248 1.00000
  Fe3 Fe 0.64799 0.64799 0.94752 1.00000
  Fe4 Fe 0.98085 0.98085 0.29458 1.00000
  Si1 Si 0.67976 0.67976 0.37798 1.00000
  Si2 Si 0.32024 0.32024 0.62202 1.00000
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