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Bi3S4Cl

Alexandria ALEX

Alex-ID: agm006100545 · Space group: Cc (#9)

Basic Information

Formula
Bi3S4Cl
Alex-ID
agm006100545
Elements
3
Sites
16
Space group
Cc (#9)
Crystal system
monoclinic
Volume
489.73
ų
Cell a
7.1318
Å
Cell b
8.2507
Å
Cell c
10.2265
Å
α angle
112.86
°
β angle
90.00
°
γ angle
115.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi3S4Cl
S
8.00 · 50.0%
Bi
6.00 · 37.5%
Cl
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.8411
eV/atom
Corrected total energy
-72.2700
eV
Raw total energy
-66.9623
eV

Electronic Structure

Indirect band gap
1.3808
eV
Direct band gap
1.5447
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1225_spg9

Decomposition

BiSCl Bi2S3

Computed at

2023-10-06 12:16:00.321513

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: agm006100545).

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 agm006100545
data_agm006100545
_cell_length_a     7.13181
_cell_length_b     8.25072
_cell_length_c     10.22648
_cell_angle_alpha  112.85666
_cell_angle_beta   89.99999
_cell_angle_gamma  115.60686
_cell_volume       489.72906
_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 0.28234 0.22088 0.93388 1.00000
  S2 S 0.93853 0.22088 0.43388 1.00000
  S3 S 0.56021 0.44854 0.64522 1.00000
  S4 S 0.88832 0.44854 0.14522 1.00000
  S5 S 0.11756 0.62210 0.83306 1.00000
  S6 S 0.50455 0.62210 0.33306 1.00000
  S7 S 0.03034 0.74603 0.52920 1.00000
  S8 S 0.71569 0.74603 0.02920 1.00000
  Bi1 Bi 0.67137 0.36877 0.88341 1.00000
  Bi2 Bi 0.69739 0.36877 0.38341 1.00000
  Bi3 Bi 0.27081 0.57253 0.58895 1.00000
  Bi4 Bi 0.30171 0.57253 0.08895 1.00000
  Bi5 Bi 0.92308 0.81997 0.79297 1.00000
  Bi6 Bi 0.89689 0.81997 0.29297 1.00000
  Cl1 Cl 0.64632 0.98094 0.74316 1.00000
  Cl2 Cl 0.33461 0.98094 0.24316 1.00000
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