Navigation

HEAS Data Platform · Materials Science Database

SBr

Alexandria ALEX

Alex-ID: agm004457331 · Space group: I4/m (#87)

Basic Information

Formula
SBr
Alex-ID
agm004457331
Elements
2
Sites
16
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
597.47
ų
Cell a
11.3672
Å
Cell b
11.3672
Å
Cell c
4.6239
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SBr
S
8.00 · 50.0%
Br
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2199
eV/atom
Formation energy
-0.1376
eV/atom
Corrected total energy
-48.6044
eV
Raw total energy
-43.2967
eV

Electronic Structure

Indirect band gap
1.2992
eV
Direct band gap
1.3342
eV
DOS at Fermi level
-0.0024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2294_spg139

Decomposition

SBr

Computed at

2022-05-30 14:00:13.479204

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: agm004457331).

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 agm004457331
data_agm004457331
_cell_length_a     11.36717
_cell_length_b     11.36717
_cell_length_c     4.62395
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       597.47225
_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 0.25431 0.77745 0.00000 1.00000
  S2 S 0.74569 0.22255 0.00000 1.00000
  S3 S 0.22255 0.25431 0.00000 1.00000
  S4 S 0.77745 0.74569 0.00000 1.00000
  S5 S 0.75431 0.27745 0.50000 1.00000
  S6 S 0.24569 0.72255 0.50000 1.00000
  S7 S 0.72255 0.75431 0.50000 1.00000
  S8 S 0.27745 0.24569 0.50000 1.00000
  Br1 Br 0.55236 0.22971 0.00000 1.00000
  Br2 Br 0.44764 0.77029 0.00000 1.00000
  Br3 Br 0.77029 0.55236 0.00000 1.00000
  Br4 Br 0.22971 0.44764 0.00000 1.00000
  Br5 Br 0.05236 0.72971 0.50000 1.00000
  Br6 Br 0.94764 0.27029 0.50000 1.00000
  Br7 Br 0.27029 0.05236 0.50000 1.00000
  Br8 Br 0.72971 0.94764 0.50000 1.00000
Get direct link