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H3SBr

Alexandria ALEX

Alex-ID: agm080035083 · Space group: P2_13 (#198)

Basic Information

Formula
H3SBr
Alex-ID
agm080035083
Elements
3
Sites
20
Space group
P2_13 (#198)
Crystal system
cubic
Volume
400.60
ų
Cell a
7.3717
Å
Cell b
7.3717
Å
Cell c
7.3717
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H3SBr
H
12.00 · 60.0%
S
4.00 · 20.0%
Br
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-0.4408
eV/atom
Corrected total energy
-70.8936
eV
Raw total energy
-68.2398
eV

Electronic Structure

Indirect band gap
4.6687
eV
Direct band gap
4.6687
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_167_spg198

Decomposition

H3SBr

Computed at

2025-04-01 04:07:52.002298

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: agm080035083).

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 agm080035083
data_agm080035083
_cell_length_a     7.37173
_cell_length_b     7.37173
_cell_length_c     7.37173
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       400.59684
_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
  H1 H 0.02111 0.31681 0.99830 1.00000
  H2 H 0.47889 0.68319 0.49830 1.00000
  H3 H 0.97889 0.81681 0.50170 1.00000
  H4 H 0.52111 0.18319 0.00170 1.00000
  H5 H 0.99830 0.02111 0.31681 1.00000
  H6 H 0.49830 0.47889 0.68319 1.00000
  H7 H 0.50170 0.97889 0.81681 1.00000
  H8 H 0.00170 0.52111 0.18319 1.00000
  H9 H 0.31681 0.99830 0.02111 1.00000
  H10 H 0.68319 0.49830 0.47889 1.00000
  H11 H 0.81681 0.50170 0.97889 1.00000
  H12 H 0.18319 0.00170 0.52111 1.00000
  S1 S 0.49138 0.49138 0.49138 1.00000
  S2 S 0.00862 0.50862 0.99138 1.00000
  S3 S 0.50862 0.99138 0.00862 1.00000
  S4 S 0.99138 0.00862 0.50862 1.00000
  Br1 Br 0.02481 0.02481 0.02481 1.00000
  Br2 Br 0.47519 0.97519 0.52481 1.00000
  Br3 Br 0.97519 0.52481 0.47519 1.00000
  Br4 Br 0.52481 0.47519 0.97519 1.00000
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