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Sn8BiSb6

Alexandria ALEX

Alex-ID: agm072907237 · Space group: R-3 (#148)

Basic Information

Formula
Sn8BiSb6
Alex-ID
agm072907237
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
503.94
ų
Cell a
7.9725
Å
Cell b
7.9725
Å
Cell c
7.9725
Å
α angle
93.40
°
β angle
93.40
°
γ angle
93.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn8BiSb6
Sn
8.00 · 53.3%
Bi
1.00 · 6.7%
Sb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
0.0673
eV/atom
Corrected total energy
-59.6290
eV
Raw total energy
-59.6290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Bi Sn4Sb3

Computed at

2024-10-07 08:06:16.466814

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: agm072907237).

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 agm072907237
data_agm072907237
_cell_length_a     7.97246
_cell_length_b     7.97246
_cell_length_c     7.97246
_cell_angle_alpha  93.40456
_cell_angle_beta   93.40456
_cell_angle_gamma  93.40456
_cell_volume       503.93550
_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 0.73559 0.73559 0.73559 1.00000
  Sn2 Sn 0.26441 0.26441 0.26441 1.00000
  Sn3 Sn 0.14340 0.66715 0.82772 1.00000
  Sn4 Sn 0.66715 0.82772 0.14340 1.00000
  Sn5 Sn 0.82772 0.14340 0.66715 1.00000
  Sn6 Sn 0.85660 0.33285 0.17228 1.00000
  Sn7 Sn 0.33285 0.17228 0.85660 1.00000
  Sn8 Sn 0.17228 0.85660 0.33285 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.86375 0.65095 0.39097 1.00000
  Sb2 Sb 0.65095 0.39097 0.86375 1.00000
  Sb3 Sb 0.39097 0.86375 0.65095 1.00000
  Sb4 Sb 0.13625 0.34905 0.60903 1.00000
  Sb5 Sb 0.34905 0.60903 0.13625 1.00000
  Sb6 Sb 0.60903 0.13625 0.34905 1.00000
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