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SnBr8Cl5

Alexandria ALEX

Alex-ID: agm006089592 · Space group: I-4 (#82)

Basic Information

Formula
SnBr8Cl5
Alex-ID
agm006089592
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
701.33
ų
Cell a
9.6975
Å
Cell b
9.6975
Å
Cell c
9.6975
Å
α angle
110.53
°
β angle
110.53
°
γ angle
107.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnBr8Cl5
Sn
1.00 · 7.1%
Br
8.00 · 57.1%
Cl
5.00 · 35.7%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
-0.4199
eV/atom
Corrected total energy
-29.5333
eV
Raw total energy
-29.5333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9311
Total magnetisation
1.2356
μB

Additional Information

Prototype ID

AB5C8_134_spg82

Decomposition

BrCl SnCl4 Br

Computed at

2023-08-11 04:31:32.723237

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: agm006089592).

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 agm006089592
data_agm006089592
_cell_length_a     9.69749
_cell_length_b     9.69749
_cell_length_c     9.69749
_cell_angle_alpha  110.52764
_cell_angle_beta   110.52765
_cell_angle_gamma  107.37845
_cell_volume       701.33183
_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
  Sn1 Sn 0.25000 0.75000 0.50000 1.00000
  Br1 Br 0.22298 0.77247 0.24575 1.00000
  Br2 Br 0.22753 0.47328 0.45051 1.00000
  Br3 Br 0.68701 0.83964 0.15654 1.00000
  Br4 Br 0.16036 0.31690 0.84737 1.00000
  Br5 Br 0.46953 0.31299 0.15263 1.00000
  Br6 Br 0.02277 0.77702 0.54949 1.00000
  Br7 Br 0.52672 0.97723 0.75425 1.00000
  Br8 Br 0.68310 0.53047 0.84346 1.00000
  Cl1 Cl 0.88826 0.16649 0.73280 1.00000
  Cl2 Cl 0.83351 0.56631 0.72177 1.00000
  Cl3 Cl 0.43369 0.15546 0.26720 1.00000
  Cl4 Cl 0.50000 0.50000 0.00000 1.00000
  Cl5 Cl 0.84454 0.11174 0.27823 1.00000
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