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Sn3Bi3Br

Alexandria ALEX

Alex-ID: agm005404429 · Space group: Pm-3n (#223)

Basic Information

Formula
Sn3Bi3Br
Alex-ID
agm005404429
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
613.65
ų
Cell a
8.4978
Å
Cell b
8.4978
Å
Cell c
8.4978
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn3Bi3Br
Bi
6.00 · 42.9%
Br
2.00 · 14.3%
Sn
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2960
eV/atom
Formation energy
0.1325
eV/atom
Corrected total energy
-48.7942
eV
Raw total energy
-48.7942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Sn Bi SnBr2

Computed at

2022-10-02 22:07:59

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: agm005404429).

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 agm005404429
data_agm005404429
_cell_length_a     8.49782
_cell_length_b     8.49782
_cell_length_c     8.49782
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       613.65265
_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
  Bi1 Bi 0.25000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.25000 1.00000
  Bi3 Bi 0.50000 0.75000 0.00000 1.00000
  Bi4 Bi 0.75000 0.00000 0.50000 1.00000
  Bi5 Bi 0.00000 0.50000 0.75000 1.00000
  Bi6 Bi 0.50000 0.25000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.50000 1.00000
  Br2 Br 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.25000 0.50000 1.00000
  Sn2 Sn 0.00000 0.75000 0.50000 1.00000
  Sn3 Sn 0.50000 0.00000 0.75000 1.00000
  Sn4 Sn 0.75000 0.50000 0.00000 1.00000
  Sn5 Sn 0.50000 0.00000 0.25000 1.00000
  Sn6 Sn 0.25000 0.50000 0.00000 1.00000
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