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Li5TlCdSn2

Alexandria ALEX

Alex-ID: agm005176255 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Li5TlCdSn2
Alex-ID
agm005176255
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
405.81
ų
Cell a
7.8075
Å
Cell b
7.8075
Å
Cell c
8.6486
Å
α angle
116.83
°
β angle
116.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5TlCdSn2
Li
10.00 · 55.6%
Tl
2.00 · 11.1%
Cd
2.00 · 11.1%
Sn
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1725
eV/atom
Formation energy
-0.1525
eV/atom
Corrected total energy
-44.4734
eV
Raw total energy
-44.4734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

Li2Sn Li3CdSn Tl

Computed at

2023-01-08 08:45:20.904361

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: agm005176255).

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 agm005176255
data_agm005176255
_cell_length_a     7.80748
_cell_length_b     7.80748
_cell_length_c     8.64862
_cell_angle_alpha  116.83171
_cell_angle_beta   116.83171
_cell_angle_gamma  90.00000
_cell_volume       405.81054
_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 0.93327 0.43327 0.26442 1.00000
  Li2 Li 0.66885 0.16885 0.73558 1.00000
  Li3 Li 0.06673 0.56673 0.73558 1.00000
  Li4 Li 0.16885 0.06673 0.73558 1.00000
  Li5 Li 0.56673 0.66885 0.73558 1.00000
  Li6 Li 0.83115 0.93327 0.26442 1.00000
  Li7 Li 0.43327 0.33115 0.26442 1.00000
  Li8 Li 0.33115 0.83115 0.26442 1.00000
  Li9 Li 0.50000 0.50000 0.00000 1.00000
  Li10 Li 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.25000 0.75000 0.50000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Cd1 Cd 0.25000 0.25000 0.50000 1.00000
  Cd2 Cd 0.75000 0.75000 0.50000 1.00000
  Sn1 Sn 0.12368 0.37632 0.00000 1.00000
  Sn2 Sn 0.62368 0.12368 0.00000 1.00000
  Sn3 Sn 0.37632 0.87632 0.00000 1.00000
  Sn4 Sn 0.87632 0.62368 0.00000 1.00000
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