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Li4SnPb2

Alexandria ALEX

Alex-ID: agm096520809 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Li4SnPb2
Alex-ID
agm096520809
Elements
3
Sites
7
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
153.83
ų
Cell a
4.8806
Å
Cell b
4.7693
Å
Cell c
6.6085
Å
α angle
90.00
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4SnPb2
Li
4.00 · 57.1%
Sn
1.00 · 14.3%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1081
eV/atom
Formation energy
-0.2076
eV/atom
Corrected total energy
-20.5278
eV
Raw total energy
-20.5278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0670
eV
DOS at Fermi level
2.8481
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_539_spg1

Decomposition

Li8Sn3 Li3SnPb2 LiPb

Computed at

2025-04-10 21:28:40

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: agm096520809).

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 agm096520809
data_agm096520809
_cell_length_a     4.88063
_cell_length_b     4.76935
_cell_length_c     6.60850
_cell_angle_alpha  90.00000
_cell_angle_beta   90.02125
_cell_angle_gamma  90.00000
_cell_volume       153.82869
_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 0.57023 0.00000 0.22028 1.00000
  Li2 Li 0.07287 0.50000 0.71345 1.00000
  Li3 Li 0.57254 0.50000 0.44371 1.00000
  Li4 Li 0.57064 0.00000 0.71086 1.00000
  Sn1 Sn 0.57298 0.50000 0.97547 1.00000
  Pb1 Pb 0.07013 0.00000 0.97872 1.00000
  Pb2 Pb 0.07062 0.00000 0.45751 1.00000
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