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Cs5(LiTl6)2

Alexandria ALEX

Alex-ID: agm005685379 · Space group: C2/m (#12)

Basic Information

Formula
Cs5(LiTl6)2
Alex-ID
agm005685379
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
708.92
ų
Cell a
7.6701
Å
Cell b
8.3322
Å
Cell c
11.8821
Å
α angle
69.47
°
β angle
94.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5(LiTl6)2
Cs
5.00 · 26.3%
Li
2.00 · 10.5%
Tl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-0.0497
eV/atom
Corrected total energy
-37.4502
eV
Raw total energy
-37.4502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_435_spg12

Decomposition

LiTl CsTl2

Computed at

2023-06-27 15:49:40.790032

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: agm005685379).

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 agm005685379
data_agm005685379
_cell_length_a     7.67006
_cell_length_b     8.33215
_cell_length_c     11.88208
_cell_angle_alpha  69.47485
_cell_angle_beta   94.25339
_cell_angle_gamma  90.00001
_cell_volume       708.92282
_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 0.50600 0.77218 0.45564 1.00000
  Cs2 Cs 0.00807 0.75747 0.48506 1.00000
  Cs3 Cs 0.50000 0.00000 0.00000 1.00000
  Cs4 Cs 0.99193 0.24253 0.51494 1.00000
  Cs5 Cs 0.49400 0.22782 0.54436 1.00000
  Li1 Li 0.00000 0.70153 0.00000 1.00000
  Li2 Li 1.00000 0.29847 1.00000 1.00000
  Tl1 Tl 0.01587 0.07331 0.85339 1.00000
  Tl2 Tl 0.76617 0.42212 0.74929 1.00000
  Tl3 Tl 0.76617 0.82859 0.74929 1.00000
  Tl4 Tl 0.29146 0.42340 0.77082 1.00000
  Tl5 Tl 0.29146 0.80578 0.77082 1.00000
  Tl6 Tl 0.68793 0.51228 0.97545 1.00000
  Tl7 Tl 0.31207 0.48772 0.02455 1.00000
  Tl8 Tl 0.70854 0.57660 0.22918 1.00000
  Tl9 Tl 0.70854 0.19422 0.22918 1.00000
  Tl10 Tl 0.23383 0.57788 0.25071 1.00000
  Tl11 Tl 0.23383 0.17141 0.25071 1.00000
  Tl12 Tl 0.98413 0.92669 0.14661 1.00000
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