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Sr(S3Br)2

Alexandria ALEX

Alex-ID: agm005671149 · Space group: C2/m (#12)

Basic Information

Formula
Sr(S3Br)2
Alex-ID
agm005671149
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.57
ų
Cell a
4.5257
Å
Cell b
8.3272
Å
Cell c
8.3399
Å
α angle
107.44
°
β angle
88.52
°
γ angle
88.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(S3Br)2
Sr
1.00 · 11.1%
S
6.00 · 66.7%
Br
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-1.0487
eV/atom
Corrected total energy
-39.2384
eV
Raw total energy
-35.2577
eV

Electronic Structure

Indirect band gap
2.1989
eV
Direct band gap
2.3744
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2030_spg2

Decomposition

SrS20 S8Br SrBr2

Computed at

2023-07-09 16:00:24.403366

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: agm005671149).

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 agm005671149
data_agm005671149
_cell_length_a     4.52572
_cell_length_b     8.32720
_cell_length_c     8.33986
_cell_angle_alpha  107.43504
_cell_angle_beta   88.52243
_cell_angle_gamma  88.49633
_cell_volume       299.57125
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  S1 S 0.92013 0.52623 0.28170 1.00000
  S2 S 0.07987 0.47377 0.71830 1.00000
  S3 S 0.85917 0.68402 0.68398 1.00000
  S4 S 0.92087 0.28116 0.52588 1.00000
  S5 S 0.07913 0.71884 0.47412 1.00000
  S6 S 0.14083 0.31598 0.31602 1.00000
  Br1 Br 0.50012 0.85094 0.14853 1.00000
  Br2 Br 0.49988 0.14906 0.85147 1.00000
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