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LiSn5Pb4

Alexandria ALEX

Alex-ID: agm006115088 · Space group: P4/mmm (#123)

Basic Information

Formula
LiSn5Pb4
Alex-ID
agm006115088
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
285.63
ų
Cell a
4.1391
Å
Cell b
4.1391
Å
Cell c
16.6720
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSn5Pb4
Li
1.00 · 10.0%
Sn
5.00 · 50.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0785
eV/atom
Formation energy
0.0106
eV/atom
Corrected total energy
-36.6558
eV
Raw total energy
-36.6558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_155_spg123

Decomposition

LiSn Pb Sn

Computed at

2023-10-11 09:02:48

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: agm006115088).

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 agm006115088
data_agm006115088
_cell_length_a     4.13911
_cell_length_b     4.13911
_cell_length_c     16.67202
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       285.62893
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.08959 1.00000
  Sn2 Sn 0.50000 0.50000 0.29190 1.00000
  Sn3 Sn 0.50000 0.50000 0.50000 1.00000
  Sn4 Sn 0.50000 0.50000 0.70810 1.00000
  Sn5 Sn 0.50000 0.50000 0.91041 1.00000
  Pb1 Pb 0.00000 0.00000 0.18632 1.00000
  Pb2 Pb 0.00000 0.00000 0.39616 1.00000
  Pb3 Pb 0.00000 0.00000 0.60384 1.00000
  Pb4 Pb 0.00000 0.00000 0.81368 1.00000
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