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Li3(CdSn)4

Alexandria ALEX

Alex-ID: agm005709003 · Space group: P-1 (#2)

Basic Information

Formula
Li3(CdSn)4
Alex-ID
agm005709003
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
259.01
ų
Cell a
3.5354
Å
Cell b
4.9834
Å
Cell c
14.9810
Å
α angle
79.74
°
β angle
94.16
°
γ angle
90.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(CdSn)4
Li
3.00 · 27.3%
Cd
4.00 · 36.4%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-0.1264
eV/atom
Corrected total energy
-26.8375
eV
Raw total energy
-26.8375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_145_spg2

Decomposition

LiCd3 Sn LiSn

Computed at

2023-06-29 21:08:46.931767

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: agm005709003).

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 agm005709003
data_agm005709003
_cell_length_a     3.53538
_cell_length_b     4.98335
_cell_length_c     14.98103
_cell_angle_alpha  79.73777
_cell_angle_beta   94.16094
_cell_angle_gamma  90.11222
_cell_volume       259.01313
_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 0.31093 0.65156 0.70130 1.00000
  Li2 Li 0.68905 0.34841 0.29870 1.00000
  Li3 Li 0.99999 0.99999 1.00000 1.00000
  Cd1 Cd 0.34072 0.09053 0.81833 1.00000
  Cd2 Cd 0.23394 0.26489 0.46697 1.00000
  Cd3 Cd 0.76603 0.73509 0.53304 1.00000
  Cd4 Cd 0.65926 0.90945 0.18166 1.00000
  Sn1 Sn 0.59729 0.54505 0.90440 1.00000
  Sn2 Sn 0.40269 0.45492 0.09559 1.00000
  Sn3 Sn 0.19933 0.82239 0.35171 1.00000
  Sn4 Sn 0.80064 0.17758 0.64829 1.00000
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