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H4SBr

Alexandria ALEX

Alex-ID: agm005771260 · Space group: Ama2 (#40)

Basic Information

Formula
H4SBr
Alex-ID
agm005771260
Elements
3
Sites
12
Space group
Ama2 (#40)
Crystal system
orthorhombic
Volume
178.04
ų
Cell a
4.2688
Å
Cell b
4.2688
Å
Cell c
10.5195
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4SBr
H
8.00 · 66.7%
S
2.00 · 16.7%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2051
eV/atom
Formation energy
-0.1730
eV/atom
Corrected total energy
-39.5940
eV
Raw total energy
-38.2671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2534_spg40

Decomposition

H3S H3Br H3SBr

Computed at

2023-07-10 18:16:59.605499

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: agm005771260).

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 agm005771260
data_agm005771260
_cell_length_a     4.26884
_cell_length_b     4.26885
_cell_length_c     10.51953
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00001
_cell_angle_gamma  111.75819
_cell_volume       178.04039
_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 0.42772 0.93096 0.75000 1.00000
  H2 H 0.76814 0.80518 0.14448 1.00000
  H3 H 0.76814 0.80518 0.35552 1.00000
  H4 H 0.19482 0.23186 0.64448 1.00000
  H5 H 0.19482 0.23186 0.85552 1.00000
  H6 H 0.42720 0.71013 0.75000 1.00000
  H7 H 0.06904 0.57228 0.25000 1.00000
  H8 H 0.28986 0.57281 0.25000 1.00000
  S1 S 0.67729 0.56404 0.25000 1.00000
  S2 S 0.43596 0.32271 0.75000 1.00000
  Br1 Br 0.87350 0.12650 0.50000 1.00000
  Br2 Br 0.87350 0.12650 1.00000 1.00000
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