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Bi(SCl2)2

Alexandria ALEX

Alex-ID: agm005996445 · Space group: P-1 (#2)

Basic Information

Formula
Bi(SCl2)2
Alex-ID
agm005996445
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
270.24
ų
Cell a
4.0953
Å
Cell b
7.9250
Å
Cell c
11.7922
Å
α angle
86.27
°
β angle
128.46
°
γ angle
72.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi(SCl2)2
Bi
1.00 · 14.3%
S
2.00 · 28.6%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1161
eV/atom
Formation energy
-0.9966
eV/atom
Corrected total energy
-24.1277
eV
Raw total energy
-22.8008
eV

Electronic Structure

Indirect band gap
0.7394
eV
Direct band gap
0.8913
eV
DOS at Fermi level
-0.1114
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C4_2899_spg2

Decomposition

S8Cl SCl BiCl3

Computed at

2023-10-16 05:48:48

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: agm005996445).

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 agm005996445
data_agm005996445
_cell_length_a     4.09533
_cell_length_b     7.92495
_cell_length_c     11.79225
_cell_angle_alpha  86.26876
_cell_angle_beta   128.45833
_cell_angle_gamma  72.89125
_cell_volume       270.24248
_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 0.28747 0.48133 0.59235 1.00000
  S2 S 0.71253 0.51867 0.40765 1.00000
  Cl1 Cl 0.48342 0.62292 0.14382 1.00000
  Cl2 Cl 0.51658 0.37708 0.85618 1.00000
  Cl3 Cl 0.17971 0.96289 0.80997 1.00000
  Cl4 Cl 0.82029 0.03711 0.19003 1.00000
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