Navigation

HEAS Data Platform · Materials Science Database

Sb4S4Br3

Alexandria ALEX

Alex-ID: agm003377282 · Space group: Immm (#71)

Basic Information

Formula
Sb4S4Br3
Alex-ID
agm003377282
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
277.10
ų
Cell a
3.6822
Å
Cell b
9.1798
Å
Cell c
9.5738
Å
α angle
118.65
°
β angle
101.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb4S4Br3
Sb
4.00 · 36.4%
S
4.00 · 36.4%
Br
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2750
eV/atom
Formation energy
-0.3610
eV/atom
Corrected total energy
-41.9889
eV
Raw total energy
-39.3350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_71_spg71

Decomposition

SbSBr Sb Sb2S3

Computed at

2022-02-09 07:08:47.596069

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: agm003377282).

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 agm003377282
data_agm003377282
_cell_length_a     3.68219
_cell_length_b     9.17984
_cell_length_c     9.57384
_cell_angle_alpha  118.64773
_cell_angle_beta   101.08731
_cell_angle_gamma  90.00000
_cell_volume       277.09620
_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
  Sb1 Sb 0.21325 0.71325 0.42649 1.00000
  Sb2 Sb 0.78675 0.28675 0.57351 1.00000
  Sb3 Sb 0.50000 0.76583 1.00000 1.00000
  Sb4 Sb 0.50000 0.23417 0.00000 1.00000
  S1 S 0.34031 0.15456 0.68062 1.00000
  S2 S 0.65969 0.47393 0.31938 1.00000
  S3 S 0.65969 0.84544 0.31938 1.00000
  S4 S 0.34031 0.52607 0.68062 1.00000
  Br1 Br 0.10150 0.10150 0.20300 1.00000
  Br2 Br 0.89850 0.89850 0.79700 1.00000
  Br3 Br 0.00000 0.50000 0.00000 1.00000
Get direct link