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Sn5BiPb6

Alexandria ALEX

Alex-ID: agm006089150 · Space group: Immm (#71)

Basic Information

Formula
Sn5BiPb6
Alex-ID
agm006089150
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
362.01
ų
Cell a
3.4993
Å
Cell b
10.7471
Å
Cell c
10.7471
Å
α angle
110.71
°
β angle
99.43
°
γ angle
99.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn5BiPb6
Pb
6.00 · 50.0%
Sn
5.00 · 41.7%
Bi
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0574
eV/atom
Formation energy
0.0574
eV/atom
Corrected total energy
-45.4569
eV
Raw total energy
-45.4569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_158_spg71

Decomposition

Sn Bi Pb

Computed at

2023-09-08 09:35:05.603735

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: agm006089150).

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 agm006089150
data_agm006089150
_cell_length_a     3.49930
_cell_length_b     10.74707
_cell_length_c     10.74708
_cell_angle_alpha  110.70547
_cell_angle_beta   99.43288
_cell_angle_gamma  99.43290
_cell_volume       362.01309
_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
  Pb1 Pb 0.25236 0.08296 0.41673 1.00000
  Pb2 Pb 0.74764 0.58327 0.91704 1.00000
  Pb3 Pb 0.75097 0.25454 0.25454 1.00000
  Pb4 Pb 0.24903 0.74546 0.74546 1.00000
  Pb5 Pb 0.25236 0.41673 0.08296 1.00000
  Pb6 Pb 0.74764 0.91704 0.58327 1.00000
  Sn1 Sn 0.50000 0.17252 0.82748 1.00000
  Sn2 Sn 0.00000 0.33461 0.66539 1.00000
  Sn3 Sn 0.50000 0.50000 0.50000 1.00000
  Sn4 Sn 1.00000 0.66539 0.33461 1.00000
  Sn5 Sn 0.50000 0.82748 0.17252 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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