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SnBi3Pb5

Alexandria ALEX

Alex-ID: agm003563724 · Space group: C2/m (#12)

Basic Information

Formula
SnBi3Pb5
Alex-ID
agm003563724
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
646.03
ų
Cell a
6.9409
Å
Cell b
6.9409
Å
Cell c
13.5607
Å
α angle
83.95
°
β angle
83.95
°
γ angle
89.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnBi3Pb5
Sn
2.00 · 11.1%
Bi
6.00 · 33.3%
Pb
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1538
eV/atom
Formation energy
0.1538
eV/atom
Corrected total energy
-65.6061
eV
Raw total energy
-65.6061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
10.2774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_303_spg12

Decomposition

Sn Bi Pb

Computed at

2022-03-29 12:55:54.803292

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: agm003563724).

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 agm003563724
data_agm003563724
_cell_length_a     6.94087
_cell_length_b     6.94087
_cell_length_c     13.56074
_cell_angle_alpha  83.95062
_cell_angle_beta   83.95062
_cell_angle_gamma  89.72145
_cell_volume       646.02942
_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 0.06454 0.06454 0.73850 1.00000
  Sn2 Sn 0.93546 0.93546 0.26150 1.00000
  Bi1 Bi 0.73925 0.73925 0.87978 1.00000
  Bi2 Bi 0.68607 0.68607 0.44564 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
  Bi4 Bi 0.00000 0.00000 0.50000 1.00000
  Bi5 Bi 0.26075 0.26075 0.12022 1.00000
  Bi6 Bi 0.31393 0.31393 0.55436 1.00000
  Pb1 Pb 0.93187 0.38104 0.31771 1.00000
  Pb2 Pb 0.31749 0.68251 0.00000 1.00000
  Pb3 Pb 0.68006 0.68006 0.14562 1.00000
  Pb4 Pb 0.41223 0.41223 0.32170 1.00000
  Pb5 Pb 0.58777 0.58777 0.67830 1.00000
  Pb6 Pb 0.31994 0.31994 0.85438 1.00000
  Pb7 Pb 0.38104 0.93187 0.31771 1.00000
  Pb8 Pb 0.68251 0.31749 0.00000 1.00000
  Pb9 Pb 0.06813 0.61896 0.68229 1.00000
  Pb10 Pb 0.61896 0.06813 0.68229 1.00000
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