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CsK(TlCl4)2

Alexandria ALEX

Alex-ID: agm077686830 · Space group: C2/m (#12)

Basic Information

Formula
CsK(TlCl4)2
Alex-ID
agm077686830
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
474.00
ų
Cell a
6.7393
Å
Cell b
6.7131
Å
Cell c
11.0858
Å
α angle
84.32
°
β angle
95.69
°
γ angle
107.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK(TlCl4)2
Cs
1.00 · 8.3%
K
1.00 · 8.3%
Tl
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-1.5406
eV/atom
Corrected total energy
-35.2095
eV
Raw total energy
-35.2095
eV

Electronic Structure

Indirect band gap
2.6280
eV
Direct band gap
2.6280
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0279
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

KTlCl4 CsTlCl4

Computed at

2025-01-09 04:43:13

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: agm077686830).

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 agm077686830
data_agm077686830
_cell_length_a     6.73934
_cell_length_b     6.71310
_cell_length_c     11.08585
_cell_angle_alpha  84.32451
_cell_angle_beta   95.68818
_cell_angle_gamma  107.77566
_cell_volume       474.00018
_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 0.50000 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.57715 0.42180 0.76703 1.00000
  Tl2 Tl 0.42285 0.57820 0.23297 1.00000
  Cl1 Cl 0.71319 0.80976 0.76167 1.00000
  Cl2 Cl 0.28681 0.19024 0.23833 1.00000
  Cl3 Cl 0.80932 0.71208 0.23783 1.00000
  Cl4 Cl 0.19068 0.28792 0.76217 1.00000
  Cl5 Cl 0.32788 0.67514 0.42361 1.00000
  Cl6 Cl 0.67212 0.32486 0.57639 1.00000
  Cl7 Cl 0.29657 0.70436 0.03233 1.00000
  Cl8 Cl 0.70343 0.29564 0.96767 1.00000
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