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SBr2

Alexandria ALEX

Alex-ID: agm002129054 · Space group: P1 (#1)

Basic Information

Formula
SBr2
Alex-ID
agm002129054
Elements
2
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
266.32
ų
Cell a
4.9586
Å
Cell b
5.3422
Å
Cell c
11.2366
Å
α angle
79.05
°
β angle
81.92
°
γ angle
66.01
°

Composition

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

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-0.2128
eV/atom
Corrected total energy
-16.2232
eV
Raw total energy
-14.8963
eV

Electronic Structure

Indirect band gap
0.4203
eV
Direct band gap
0.4681
eV
DOS at Fermi level
-0.1438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1864_spg1

Decomposition

SBr Br

Computed at

2021-11-16 15:03:07

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: agm002129054).

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 agm002129054
data_agm002129054
_cell_length_a     4.95860
_cell_length_b     5.34215
_cell_length_c     11.23660
_cell_angle_alpha  79.05367
_cell_angle_beta   81.92315
_cell_angle_gamma  66.00652
_cell_volume       266.32021
_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 0.06797 0.25800 0.16385 1.00000
  S2 S 0.40979 0.01712 0.07749 1.00000
  Br1 Br 0.38270 0.47756 0.65868 1.00000
  Br2 Br 0.27679 0.85369 0.93058 1.00000
  Br3 Br 0.83698 0.54694 0.59365 1.00000
  Br4 Br 0.89791 0.00783 0.32161 1.00000
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