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FeSi3

Alexandria ALEX

Alex-ID: agm005493651 · Space group: I4/mmm (#139)

Basic Information

Formula
FeSi3
Alex-ID
agm005493651
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
106.68
ų
Cell a
9.4558
Å
Cell b
9.4558
Å
Cell c
9.4558
Å
α angle
159.19
°
β angle
159.19
°
γ angle
29.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSi3
Fe
2.00 · 25.0%
Si
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4661
eV/atom
Formation energy
0.1328
eV/atom
Corrected total energy
-48.4015
eV
Raw total energy
-48.4015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
3.8284
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

FeSi2 Si

Computed at

2023-03-19 04:10:56.216041

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: agm005493651).

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 agm005493651
data_agm005493651
_cell_length_a     9.45579
_cell_length_b     9.45579
_cell_length_c     9.45579
_cell_angle_alpha  159.18666
_cell_angle_beta   159.18666
_cell_angle_gamma  29.60104
_cell_volume       106.68350
_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 0.66443 0.66443 0.00000 1.00000
  Fe2 Fe 0.33557 0.33557 0.00000 1.00000
  Si1 Si 0.00000 0.50000 0.50000 1.00000
  Si2 Si 0.50000 0.00000 0.50000 1.00000
  Si3 Si 0.75000 0.25000 0.50000 1.00000
  Si4 Si 0.25000 0.75000 0.50000 1.00000
  Si5 Si 0.88205 0.88205 0.00000 1.00000
  Si6 Si 0.11795 0.11795 0.00000 1.00000
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