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In4Sn12Pb

Alexandria ALEX

Alex-ID: agm006020366 · Space group: P-1 (#2)

Basic Information

Formula
In4Sn12Pb
Alex-ID
agm006020366
Elements
3
Sites
17
Space group
P-1 (#2)
Crystal system
triclinic
Volume
494.20
ų
Cell a
7.6742
Å
Cell b
9.5883
Å
Cell c
9.0813
Å
α angle
123.00
°
β angle
109.60
°
γ angle
95.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4Sn12Pb
In
4.00 · 23.5%
Sn
12.00 · 70.6%
Pb
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
0.0831
eV/atom
Corrected total energy
-61.4079
eV
Raw total energy
-61.4079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0334
eV
DOS at Fermi level
6.5050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_89_spg87

Decomposition

In Sn Pb

Computed at

2023-08-08 02:32:41.741807

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: agm006020366).

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 agm006020366
data_agm006020366
_cell_length_a     7.67422
_cell_length_b     9.58833
_cell_length_c     9.08133
_cell_angle_alpha  122.99798
_cell_angle_beta   109.60272
_cell_angle_gamma  95.46722
_cell_volume       494.19626
_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
  In1 In 0.00000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
  In4 In 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.71546 0.24310 0.49647 1.00000
  Sn2 Sn 0.75155 0.35405 0.12318 1.00000
  Sn3 Sn 0.56314 0.67386 0.26060 1.00000
  Sn4 Sn 0.06939 0.32398 0.42910 1.00000
  Sn5 Sn 0.43686 0.32614 0.73940 1.00000
  Sn6 Sn 0.24845 0.64595 0.87682 1.00000
  Sn7 Sn 0.72632 0.72876 0.00926 1.00000
  Sn8 Sn 0.27368 0.27124 0.99074 1.00000
  Sn9 Sn 0.93061 0.67602 0.57090 1.00000
  Sn10 Sn 0.30080 0.94984 0.30737 1.00000
  Sn11 Sn 0.69920 0.05016 0.69263 1.00000
  Sn12 Sn 0.28454 0.75690 0.50353 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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