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Cs2K3TlCl6

Alexandria ALEX

Alex-ID: agm004620344 · Space group: C2/m (#12)

Basic Information

Formula
Cs2K3TlCl6
Alex-ID
agm004620344
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
438.35
ų
Cell a
4.6730
Å
Cell b
9.4239
Å
Cell c
10.5114
Å
α angle
103.42
°
β angle
102.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2K3TlCl6
Cs
2.00 · 16.7%
K
3.00 · 25.0%
Tl
1.00 · 8.3%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-2.0879
eV/atom
Corrected total energy
-39.9638
eV
Raw total energy
-39.9638
eV

Electronic Structure

Indirect band gap
4.2246
eV
Direct band gap
4.2708
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

K3TlCl4 CsCl

Computed at

2022-06-27 01:15:18.508308

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: agm004620344).

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 agm004620344
data_agm004620344
_cell_length_a     4.67302
_cell_length_b     9.42387
_cell_length_c     10.51136
_cell_angle_alpha  103.41920
_cell_angle_beta   102.84323
_cell_angle_gamma  90.00000
_cell_volume       438.34592
_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 0.83419 0.66964 0.66837 1.00000
  Cs2 Cs 0.16581 0.33036 0.33163 1.00000
  K1 K 0.50000 0.50000 0.00000 1.00000
  K2 K 0.83471 0.16444 0.66941 1.00000
  K3 K 0.16529 0.83556 0.33059 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.33294 0.93523 0.66588 1.00000
  Cl2 Cl 0.65981 0.59881 0.31963 1.00000
  Cl3 Cl 0.66706 0.06477 0.33412 1.00000
  Cl4 Cl 0.99447 0.24918 0.98894 1.00000
  Cl5 Cl 0.00553 0.75082 0.01106 1.00000
  Cl6 Cl 0.34019 0.40119 0.68037 1.00000
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