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Li2Sn5Pd

Alexandria ALEX

Alex-ID: agm005996776 · Space group: Cmcm (#63)

Basic Information

Formula
Li2Sn5Pd
Alex-ID
agm005996776
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
363.65
ų
Cell a
4.3768
Å
Cell b
5.1386
Å
Cell c
17.8709
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Sn5Pd
Li
4.00 · 25.0%
Sn
10.00 · 62.5%
Pd
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0750
eV/atom
Formation energy
-0.2420
eV/atom
Corrected total energy
-61.9419
eV
Raw total energy
-61.9419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
5.8868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_411_spg63

Decomposition

LiSn4Pd LiSn

Computed at

2023-08-28 11:05:02

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: agm005996776).

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 agm005996776
data_agm005996776
_cell_length_a     4.37677
_cell_length_b     5.13858
_cell_length_c     17.87090
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.20595
_cell_volume       363.65336
_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 0.73574 0.47147 0.33232 1.00000
  Li2 Li 0.73574 0.47147 0.16768 1.00000
  Li3 Li 0.26426 0.52853 0.66768 1.00000
  Li4 Li 0.26426 0.52853 0.83232 1.00000
  Sn1 Sn 0.96581 0.93162 0.89161 1.00000
  Sn2 Sn 0.96581 0.93162 0.60839 1.00000
  Sn3 Sn 0.34476 0.68951 0.45794 1.00000
  Sn4 Sn 0.34476 0.68951 0.04206 1.00000
  Sn5 Sn 0.43735 0.87471 0.25000 1.00000
  Sn6 Sn 0.56265 0.12529 0.75000 1.00000
  Sn7 Sn 0.65524 0.31049 0.54206 1.00000
  Sn8 Sn 0.65524 0.31049 0.95794 1.00000
  Sn9 Sn 0.03419 0.06838 0.10839 1.00000
  Sn10 Sn 0.03419 0.06838 0.39161 1.00000
  Pd1 Pd 0.86461 0.72922 0.75000 1.00000
  Pd2 Pd 0.13539 0.27078 0.25000 1.00000
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