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Sn3BiPb12

Alexandria ALEX

Alex-ID: agm005890515 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sn3BiPb12
Alex-ID
agm005890515
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
494.92
ų
Cell a
5.9984
Å
Cell b
5.9984
Å
Cell c
13.7550
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn3BiPb12
Sn
3.00 · 18.8%
Bi
1.00 · 6.3%
Pb
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
0.0284
eV/atom
Corrected total energy
-59.9355
eV
Raw total energy
-59.9355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_20_spg25

Decomposition

Sn Bi Pb

Computed at

2023-07-24 00:24:09.920251

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: agm005890515).

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 agm005890515
data_agm005890515
_cell_length_a     5.99842
_cell_length_b     5.99842
_cell_length_c     13.75496
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       494.91749
_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 0.00000 0.00000 0.25534 1.00000
  Sn2 Sn 0.00000 0.00000 0.50000 1.00000
  Sn3 Sn 0.00000 0.00000 0.74466 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.24960 1.00000
  Pb3 Pb 0.50000 0.50000 0.50000 1.00000
  Pb4 Pb 0.50000 0.50000 0.75040 1.00000
  Pb5 Pb 0.50000 0.00000 0.12652 1.00000
  Pb6 Pb 0.50000 0.00000 0.37618 1.00000
  Pb7 Pb 0.50000 0.00000 0.62382 1.00000
  Pb8 Pb 0.50000 0.00000 0.87348 1.00000
  Pb9 Pb 0.00000 0.50000 0.12652 1.00000
  Pb10 Pb 0.00000 0.50000 0.37618 1.00000
  Pb11 Pb 0.00000 0.50000 0.62382 1.00000
  Pb12 Pb 0.00000 0.50000 0.87348 1.00000
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