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Li6CdSn5

Alexandria ALEX

Alex-ID: agm003676045 · Space group: Cmmm (#65)

Basic Information

Formula
Li6CdSn5
Alex-ID
agm003676045
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
238.21
ų
Cell a
8.4167
Å
Cell b
4.7634
Å
Cell c
7.5850
Å
α angle
71.70
°
β angle
79.78
°
γ angle
55.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6CdSn5
Li
6.00 · 50.0%
Cd
1.00 · 8.3%
Sn
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-0.3127
eV/atom
Corrected total energy
-36.1725
eV
Raw total energy
-36.1725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1642
eV
DOS at Fermi level
3.7898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Li2CdSn LiSn

Computed at

2022-04-09 23:13:46.417933

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: agm003676045).

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 agm003676045
data_agm003676045
_cell_length_a     8.41675
_cell_length_b     4.76345
_cell_length_c     7.58501
_cell_angle_alpha  71.69932
_cell_angle_beta   79.77966
_cell_angle_gamma  55.59287
_cell_volume       238.20876
_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 0.75595 0.07700 0.33384 1.00000
  Li2 Li 0.24405 0.58916 0.33384 1.00000
  Li3 Li 0.25268 0.24710 0.00000 1.00000
  Li4 Li 0.74732 0.75290 1.00000 1.00000
  Li5 Li 0.75595 0.41084 0.66616 1.00000
  Li6 Li 0.24405 0.92300 0.66616 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.16725 0.66550 1.00000
  Sn2 Sn 1.00000 0.33854 0.32292 1.00000
  Sn3 Sn 0.50000 0.50000 0.00000 1.00000
  Sn4 Sn 0.00000 0.66146 0.67708 1.00000
  Sn5 Sn 0.50000 0.83275 0.33450 1.00000
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