Navigation

HEAS Data Platform · Materials Science Database

Li6TlSn4

Alexandria ALEX

Alex-ID: agm003661652 · Space group: I-42m (#121)

Basic Information

Formula
Li6TlSn4
Alex-ID
agm003661652
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
267.73
ų
Cell a
7.3757
Å
Cell b
7.3757
Å
Cell c
7.3757
Å
α angle
84.23
°
β angle
123.38
°
γ angle
123.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6TlSn4
Li
6.00 · 54.5%
Tl
1.00 · 9.1%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1511
eV/atom
Formation energy
-0.1823
eV/atom
Corrected total energy
-31.8659
eV
Raw total energy
-31.8659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Li2Sn Tl LiSn

Computed at

2022-04-08 11:50:06.423558

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: agm003661652).

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 agm003661652
data_agm003661652
_cell_length_a     7.37575
_cell_length_b     7.37575
_cell_length_c     7.37575
_cell_angle_alpha  84.23101
_cell_angle_beta   123.38478
_cell_angle_gamma  123.38478
_cell_volume       267.72800
_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 0.00000 0.90219 0.44800 1.00000
  Li2 Li 0.00000 0.44800 0.90219 1.00000
  Li3 Li 0.54581 0.09781 0.09781 1.00000
  Li4 Li 0.50000 0.00000 0.50000 1.00000
  Li5 Li 0.45419 0.55200 0.55200 1.00000
  Li6 Li 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 1.00000 0.24115 0.57499 1.00000
  Sn2 Sn 0.66616 0.42501 0.42501 1.00000
  Sn3 Sn 1.00000 0.57499 0.24115 1.00000
  Sn4 Sn 0.33384 0.75885 0.75885 1.00000
Get direct link