Navigation

HEAS Data Platform · Materials Science Database

Bi4S5Br2

Alexandria ALEX

Alex-ID: agm005667654 · Space group: C2/m (#12)

Basic Information

Formula
Bi4S5Br2
Alex-ID
agm005667654
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.42
ų
Cell a
7.8630
Å
Cell b
7.2401
Å
Cell c
7.2431
Å
α angle
106.67
°
β angle
90.00
°
γ angle
122.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi4S5Br2
Bi
4.00 · 36.4%
S
5.00 · 45.5%
Br
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2021
eV/atom
Formation energy
-0.5618
eV/atom
Corrected total energy
-45.6863
eV
Raw total energy
-42.3690
eV

Electronic Structure

Indirect band gap
1.1156
eV
Direct band gap
1.3457
eV
DOS at Fermi level
-0.0051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_442_spg12

Decomposition

BiSBr Bi2S3

Computed at

2023-06-22 15:33:55.502895

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: agm005667654).

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 agm005667654
data_agm005667654
_cell_length_a     7.86299
_cell_length_b     7.24005
_cell_length_c     7.24307
_cell_angle_alpha  106.67017
_cell_angle_beta   90.00000
_cell_angle_gamma  122.88945
_cell_volume       325.41708
_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 0.70227 0.40454 0.94362 1.00000
  Bi2 Bi 0.29773 0.59546 0.05638 1.00000
  Bi3 Bi 0.70665 0.41330 0.43569 1.00000
  Bi4 Bi 0.29335 0.58670 0.56431 1.00000
  S1 S 0.11941 0.71176 0.83283 1.00000
  S2 S 0.88059 0.28824 0.16717 1.00000
  S3 S 0.50000 0.00000 0.50000 1.00000
  S4 S 0.59234 0.71176 0.83283 1.00000
  S5 S 0.40766 0.28824 0.16717 1.00000
  Br1 Br 0.91191 0.82383 0.26267 1.00000
  Br2 Br 0.08809 0.17617 0.73733 1.00000
Get direct link