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Li5CdSn

Alexandria ALEX

Alex-ID: agm005759853 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Li5CdSn
Alex-ID
agm005759853
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
142.85
ų
Cell a
4.5037
Å
Cell b
4.5037
Å
Cell c
7.0430
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5CdSn
Li
5.00 · 71.4%
Cd
1.00 · 14.3%
Sn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1352
eV/atom
Formation energy
-0.1905
eV/atom
Corrected total energy
-15.8289
eV
Raw total energy
-15.8289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_245_spg123

Decomposition

LiCd Li17Sn4 Li7Sn2

Computed at

2023-07-14 07:38:50.969122

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: agm005759853).

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 agm005759853
data_agm005759853
_cell_length_a     4.50365
_cell_length_b     4.50365
_cell_length_c     7.04305
_cell_angle_alpha  90.00131
_cell_angle_beta   90.00196
_cell_angle_gamma  89.92151
_cell_volume       142.85309
_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 0.50000 0.99999 0.25279 1.00000
  Li2 Li 0.99998 0.50000 0.25279 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Li4 Li 0.00002 0.50000 0.74721 1.00000
  Li5 Li 0.50000 0.00001 0.74721 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
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