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Cs(LiTl2)6

Alexandria ALEX

Alex-ID: agm003685986 · Space group: R-3m (#166)

Basic Information

Formula
Cs(LiTl2)6
Alex-ID
agm003685986
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
519.92
ų
Cell a
8.3827
Å
Cell b
8.3827
Å
Cell c
8.3827
Å
α angle
104.55
°
β angle
104.55
°
γ angle
104.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(LiTl2)6
Cs
1.00 · 5.3%
Li
6.00 · 31.6%
Tl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0612
eV/atom
Formation energy
-0.1014
eV/atom
Corrected total energy
-42.6621
eV
Raw total energy
-42.6621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_10_spg166

Decomposition

CsTl11 LiTl CsTl3

Computed at

2022-04-28 08:59:37.864610

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: agm003685986).

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 agm003685986
data_agm003685986
_cell_length_a     8.38267
_cell_length_b     8.38267
_cell_length_c     8.38267
_cell_angle_alpha  104.54636
_cell_angle_beta   104.54636
_cell_angle_gamma  104.54636
_cell_volume       519.91634
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.70362 0.26003 0.26003 1.00000
  Li2 Li 0.26003 0.26003 0.70362 1.00000
  Li3 Li 0.26003 0.70362 0.26003 1.00000
  Li4 Li 0.73997 0.73997 0.29638 1.00000
  Li5 Li 0.29638 0.73997 0.73997 1.00000
  Li6 Li 0.73997 0.29638 0.73997 1.00000
  Tl1 Tl 0.88050 0.11950 0.50000 1.00000
  Tl2 Tl 0.83605 0.57376 0.57376 1.00000
  Tl3 Tl 0.57376 0.57376 0.83605 1.00000
  Tl4 Tl 0.42624 0.16395 0.42624 1.00000
  Tl5 Tl 0.42624 0.42624 0.16395 1.00000
  Tl6 Tl 0.16395 0.42624 0.42624 1.00000
  Tl7 Tl 0.11950 0.50000 0.88050 1.00000
  Tl8 Tl 0.50000 0.88050 0.11950 1.00000
  Tl9 Tl 0.11950 0.88050 0.50000 1.00000
  Tl10 Tl 0.88050 0.50000 0.11950 1.00000
  Tl11 Tl 0.50000 0.11950 0.88050 1.00000
  Tl12 Tl 0.57376 0.83605 0.57376 1.00000
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