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Si2BiS

Alexandria ALEX

Alex-ID: agm002890239 · Space group: I-42d (#122)

Basic Information

Formula
Si2BiS
Alex-ID
agm002890239
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
198.74
ų
Cell a
5.2477
Å
Cell b
5.2477
Å
Cell c
8.1150
Å
α angle
71.14
°
β angle
71.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2BiS
S
2.00 · 25.0%
Si
4.00 · 50.0%
Bi
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6691
eV/atom
Formation energy
0.2486
eV/atom
Corrected total energy
-35.7204
eV
Raw total energy
-34.3935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3346
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Si Bi SiS2

Computed at

2016-03-19 09:51:39

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: agm002890239).

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 agm002890239
data_agm002890239
_cell_length_a     5.24774
_cell_length_b     5.24774
_cell_length_c     8.11498
_cell_angle_alpha  71.13517
_cell_angle_beta   71.13517
_cell_angle_gamma  90.00000
_cell_volume       198.74409
_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
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.53742 0.12500 0.25000 1.00000
  Si2 Si 0.21258 0.62500 0.25000 1.00000
  Si3 Si 0.37500 0.46258 0.75000 1.00000
  Si4 Si 0.87500 0.78742 0.75000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.75000 0.25000 0.50000 1.00000
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