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Bi(SCl2)6

Alexandria ALEX

Alex-ID: agm006111439 · Space group: R-3 (#148)

Basic Information

Formula
Bi(SCl2)6
Alex-ID
agm006111439
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
628.47
ų
Cell a
12.3759
Å
Cell b
12.3752
Å
Cell c
12.3757
Å
α angle
37.45
°
β angle
37.45
°
γ angle
37.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi(SCl2)6
Bi
1.00 · 5.3%
S
6.00 · 31.6%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1845
eV/atom
Formation energy
-0.7289
eV/atom
Corrected total energy
-57.5412
eV
Raw total energy
-53.5604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_277_spg148

Decomposition

SCl4 SCl BiCl3

Computed at

2023-08-30 03:15:50.367292

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: agm006111439).

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 agm006111439
data_agm006111439
_cell_length_a     12.37586
_cell_length_b     12.37524
_cell_length_c     12.37574
_cell_angle_alpha  37.45103
_cell_angle_beta   37.44948
_cell_angle_gamma  37.45080
_cell_volume       628.46735
_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 0.15907 0.19163 0.44378 1.00000
  S2 S 0.80838 0.55623 0.84092 1.00000
  S3 S 0.55624 0.84091 0.80838 1.00000
  S4 S 0.84093 0.80837 0.55622 1.00000
  S5 S 0.19162 0.44377 0.15908 1.00000
  S6 S 0.44376 0.15909 0.19162 1.00000
  Cl1 Cl 0.50839 0.96437 0.91152 1.00000
  Cl2 Cl 0.96439 0.91150 0.50835 1.00000
  Cl3 Cl 0.91147 0.50839 0.96438 1.00000
  Cl4 Cl 0.49161 0.03563 0.08848 1.00000
  Cl5 Cl 0.03561 0.08850 0.49165 1.00000
  Cl6 Cl 0.08853 0.49161 0.03562 1.00000
  Cl7 Cl 0.27923 0.85439 0.73316 1.00000
  Cl8 Cl 0.26682 0.72079 0.14560 1.00000
  Cl9 Cl 0.14561 0.26684 0.72079 1.00000
  Cl10 Cl 0.72077 0.14561 0.26684 1.00000
  Cl11 Cl 0.73318 0.27921 0.85440 1.00000
  Cl12 Cl 0.85439 0.73316 0.27921 1.00000
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