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Li4Sn2Pb5

Alexandria ALEX

Alex-ID: agm005681665 · Space group: P2/m (#10)

Basic Information

Formula
Li4Sn2Pb5
Alex-ID
agm005681665
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
275.74
ų
Cell a
3.3147
Å
Cell b
11.9521
Å
Cell c
9.0888
Å
α angle
121.71
°
β angle
68.16
°
γ angle
90.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Sn2Pb5
Li
4.00 · 36.4%
Sn
2.00 · 18.2%
Pb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
-0.1710
eV/atom
Corrected total energy
-36.0831
eV
Raw total energy
-36.0831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0380
eV
DOS at Fermi level
4.3689
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_140_spg10

Decomposition

Li3SnPb2 LiSn Pb

Computed at

2023-06-22 02:24:07.722365

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: agm005681665).

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 agm005681665
data_agm005681665
_cell_length_a     3.31469
_cell_length_b     11.95206
_cell_length_c     9.08882
_cell_angle_alpha  121.70836
_cell_angle_beta   68.15666
_cell_angle_gamma  90.16584
_cell_volume       275.74218
_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 0.69320 0.57579 0.30576 1.00000
  Li2 Li 0.81982 0.88086 0.18037 1.00000
  Li3 Li 0.30680 0.42421 0.69424 1.00000
  Li4 Li 0.18018 0.11914 0.81963 1.00000
  Sn1 Sn 0.45294 0.63943 0.04969 1.00000
  Sn2 Sn 0.54706 0.36057 0.95031 1.00000
  Pb1 Pb 0.98473 0.85895 0.51154 1.00000
  Pb2 Pb 0.01527 0.14105 0.48847 1.00000
  Pb3 Pb 0.19262 0.33808 0.30965 1.00000
  Pb4 Pb 0.50000 0.00000 0.00000 1.00000
  Pb5 Pb 0.80738 0.66192 0.69035 1.00000
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