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SBr2

Alexandria ALEX

Alex-ID: agm002129059 · Space group: P1 (#1)

Basic Information

Formula
SBr2
Alex-ID
agm002129059
Elements
2
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
260.56
ų
Cell a
4.8545
Å
Cell b
6.5066
Å
Cell c
8.5933
Å
α angle
79.30
°
β angle
82.33
°
γ angle
79.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SBr2
S
2.00 · 33.3%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-0.2192
eV/atom
Corrected total energy
-16.2615
eV
Raw total energy
-14.9346
eV

Electronic Structure

Indirect band gap
1.9276
eV
Direct band gap
2.0674
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1869_spg1

Decomposition

SBr Br

Computed at

2021-11-16 14:53:24

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: agm002129059).

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 agm002129059
data_agm002129059
_cell_length_a     4.85449
_cell_length_b     6.50664
_cell_length_c     8.59325
_cell_angle_alpha  79.30144
_cell_angle_beta   82.32948
_cell_angle_gamma  79.12784
_cell_volume       260.55755
_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 0.64339 0.98103 0.53757 1.00000
  S2 S 0.45977 0.06407 0.73361 1.00000
  Br1 Br 0.48726 0.68604 0.49068 1.00000
  Br2 Br 0.69423 0.88616 0.94874 1.00000
  Br3 Br 0.97233 0.42999 0.29275 1.00000
  Br4 Br 0.29575 0.20127 0.14224 1.00000
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