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Sn2(BiPb)5

Alexandria ALEX

Alex-ID: agm005662497 · Space group: C2/m (#12)

Basic Information

Formula
Sn2(BiPb)5
Alex-ID
agm005662497
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.19
ų
Cell a
3.4289
Å
Cell b
9.1091
Å
Cell c
13.0840
Å
α angle
74.98
°
β angle
82.47
°
γ angle
79.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2(BiPb)5
Sn
2.00 · 16.7%
Bi
5.00 · 41.7%
Pb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
0.0497
eV/atom
Corrected total energy
-45.3556
eV
Raw total energy
-45.3556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_201_spg12

Decomposition

Sn Bi Pb

Computed at

2023-06-19 09:08:28.545446

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: agm005662497).

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 agm005662497
data_agm005662497
_cell_length_a     3.42894
_cell_length_b     9.10905
_cell_length_c     13.08401
_cell_angle_alpha  74.97754
_cell_angle_beta   82.47001
_cell_angle_gamma  79.15241
_cell_volume       386.19052
_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 0.25244 0.74373 0.75140 1.00000
  Sn2 Sn 0.74756 0.25627 0.24860 1.00000
  Bi1 Bi 0.66728 0.16838 0.49700 1.00000
  Bi2 Bi 0.90837 0.42050 0.76275 1.00000
  Bi3 Bi 0.09163 0.57950 0.23725 1.00000
  Bi4 Bi 0.33272 0.83162 0.50300 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.66671 0.67153 0.99507 1.00000
  Pb3 Pb 0.41915 0.92194 0.23977 1.00000
  Pb4 Pb 0.58085 0.07806 0.76023 1.00000
  Pb5 Pb 0.33329 0.32847 0.00493 1.00000
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