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Sr4BrCl8

Alexandria ALEX

Alex-ID: agm097815098 · Space group: P1 (#1)

Basic Information

Formula
Sr4BrCl8
Alex-ID
agm097815098
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
405.34
ų
Cell a
5.2122
Å
Cell b
8.9751
Å
Cell c
9.2426
Å
α angle
109.39
°
β angle
87.99
°
γ angle
96.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4BrCl8
Sr
4.00 · 30.8%
Br
1.00 · 7.7%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1275
eV/atom
Formation energy
-2.5326
eV/atom
Corrected total energy
-51.3858
eV
Raw total energy
-51.3858
eV

Electronic Structure

Indirect band gap
0.5953
eV
Direct band gap
0.6670
eV
DOS at Fermi level
-0.1605
Total magnetisation
1.0019
μB

Additional Information

Prototype ID

AB4C8_1192_spg6

Decomposition

Br SrCl2

Computed at

2025-06-12 18:17:07

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: agm097815098).

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 agm097815098
data_agm097815098
_cell_length_a     5.21224
_cell_length_b     8.97514
_cell_length_c     9.24258
_cell_angle_alpha  109.38586
_cell_angle_beta   87.98548
_cell_angle_gamma  96.36747
_cell_volume       405.34269
_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 0.79959 0.00672 0.12434 1.00000
  Sr2 Sr 0.31700 0.05132 0.56520 1.00000
  Sr3 Sr 0.22360 0.56063 0.05219 1.00000
  Sr4 Sr 0.70512 0.57107 0.55636 1.00000
  Br1 Br 0.46542 0.10276 0.90869 1.00000
  Cl1 Cl 0.74225 0.21837 0.43389 1.00000
  Cl2 Cl 0.79385 0.94466 0.63885 1.00000
  Cl3 Cl 0.71902 0.58123 0.22218 1.00000
  Cl4 Cl 0.79761 0.69447 0.90003 1.00000
  Cl5 Cl 0.15153 0.28065 0.14365 1.00000
  Cl6 Cl 0.27844 0.39337 0.72263 1.00000
  Cl7 Cl 0.27275 0.90690 0.22059 1.00000
  Cl8 Cl 0.23382 0.68785 0.51141 1.00000
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