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BiS8

Alexandria ALEX

Alex-ID: agm010127102 · Space group: P-1 (#2)

Basic Information

Formula
BiS8
Alex-ID
agm010127102
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
278.27
ų
Cell a
4.3361
Å
Cell b
8.3184
Å
Cell c
8.5281
Å
α angle
74.17
°
β angle
86.92
°
γ angle
70.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiS8
Bi
1.00 · 11.1%
S
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0598
eV/atom
Formation energy
-0.5396
eV/atom
Corrected total energy
-41.7566
eV
Raw total energy
-36.4489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6708
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_58_spg2

Decomposition

BiS12 Bi2S3

Computed at

2024-09-13 13:06:19.962944

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: agm010127102).

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 agm010127102
data_agm010127102
_cell_length_a     4.33606
_cell_length_b     8.31841
_cell_length_c     8.52808
_cell_angle_alpha  74.17375
_cell_angle_beta   86.92079
_cell_angle_gamma  70.24148
_cell_volume       278.26568
_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
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  S1 S 0.34424 0.25663 0.90711 1.00000
  S2 S 0.65576 0.74337 0.09289 1.00000
  S3 S 0.71239 0.63900 0.33783 1.00000
  S4 S 0.13153 0.18615 0.56477 1.00000
  S5 S 0.68390 0.05760 0.29181 1.00000
  S6 S 0.86847 0.81385 0.43523 1.00000
  S7 S 0.28761 0.36100 0.66217 1.00000
  S8 S 0.31610 0.94240 0.70819 1.00000
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