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FeSi2

Alexandria ALEX

Alex-ID: agm002186136 · Space group: C222 (#21)

Basic Information

Formula
FeSi2
Alex-ID
agm002186136
Elements
2
Sites
9
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
106.88
ų
Cell a
4.2938
Å
Cell b
4.2448
Å
Cell c
6.7978
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSi2
Si
6.00 · 66.7%
Fe
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2870
eV/atom
Formation energy
-0.1574
eV/atom
Corrected total energy
-59.3431
eV
Raw total energy
-59.3431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
4.4373
Total magnetisation
2.0958
μB

Additional Information

Prototype ID

AB2_114_spg180

Decomposition

FeSi2

Computed at

2018-06-09 21:32:49

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: agm002186136).

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 agm002186136
data_agm002186136
_cell_length_a     4.29383
_cell_length_b     4.24482
_cell_length_c     6.79777
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.38262
_cell_volume       106.88423
_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 0.83437 0.66874 0.16667 1.00000
  Si2 Si 0.66155 0.83056 0.83190 1.00000
  Si3 Si 0.16901 0.83056 0.50144 1.00000
  Si4 Si 0.16563 0.33126 0.16667 1.00000
  Si5 Si 0.33845 0.16944 0.83190 1.00000
  Si6 Si 0.83099 0.16944 0.50144 1.00000
  Fe1 Fe 0.50000 0.50000 0.45887 1.00000
  Fe2 Fe 0.00000 0.50000 0.87447 1.00000
  Fe3 Fe 0.50000 0.00000 0.16667 1.00000
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