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Bi3S3Cl

Alexandria ALEX

Alex-ID: agm003548871 · Space group: R-3 (#148)

Basic Information

Formula
Bi3S3Cl
Alex-ID
agm003548871
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
410.53
ų
Cell a
8.6493
Å
Cell b
8.6493
Å
Cell c
8.0678
Å
α angle
57.59
°
β angle
57.59
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi3S3Cl
Bi
6.00 · 42.9%
S
6.00 · 42.9%
Cl
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1724
eV/atom
Formation energy
-0.6517
eV/atom
Corrected total energy
-59.6815
eV
Raw total energy
-55.7008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_300_spg148

Decomposition

BiSCl Bi Bi2S3

Computed at

2022-04-27 11:45:13.440806

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: agm003548871).

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 agm003548871
data_agm003548871
_cell_length_a     8.64925
_cell_length_b     8.64925
_cell_length_c     8.06775
_cell_angle_alpha  57.58564
_cell_angle_beta   57.58564
_cell_angle_gamma  60.00000
_cell_volume       410.52744
_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 0.22350 0.61245 0.21527 1.00000
  Bi2 Bi 0.94878 0.22350 0.21527 1.00000
  Bi3 Bi 0.61245 0.94878 0.21527 1.00000
  Bi4 Bi 0.38755 0.05122 0.78473 1.00000
  Bi5 Bi 0.05122 0.77650 0.78473 1.00000
  Bi6 Bi 0.77650 0.38755 0.78473 1.00000
  S1 S 0.38037 0.83086 0.66208 1.00000
  S2 S 0.83086 0.12669 0.66208 1.00000
  S3 S 0.12669 0.38037 0.66208 1.00000
  S4 S 0.87331 0.61963 0.33792 1.00000
  S5 S 0.16914 0.87331 0.33792 1.00000
  S6 S 0.61963 0.16914 0.33792 1.00000
  Cl1 Cl 0.32328 0.32328 0.03016 1.00000
  Cl2 Cl 0.67672 0.67672 0.96984 1.00000
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