Navigation

HEAS Data Platform · Materials Science Database

K2TlCl5

Alexandria ALEX

Alex-ID: agm015900079 · Space group: C2/c (#15)

Basic Information

Formula
K2TlCl5
Alex-ID
agm015900079
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
502.34
ų
Cell a
8.8676
Å
Cell b
8.8676
Å
Cell c
9.9661
Å
α angle
59.87
°
β angle
120.13
°
γ angle
129.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TlCl5
K
4.00 · 25.0%
Tl
2.00 · 12.5%
Cl
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-1.7067
eV/atom
Corrected total energy
-48.9871
eV
Raw total energy
-48.9871
eV

Electronic Structure

Indirect band gap
1.9072
eV
Direct band gap
1.9518
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_212_spg9

Decomposition

K3TlCl6 KTlCl4

Computed at

2024-12-31 01:01:31

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: agm015900079).

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 agm015900079
data_agm015900079
_cell_length_a     8.86760
_cell_length_b     8.86760
_cell_length_c     9.96611
_cell_angle_alpha  59.86679
_cell_angle_beta   120.13321
_cell_angle_gamma  129.60616
_cell_volume       502.33577
_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
  K1 K 0.67211 0.35512 0.99164 1.00000
  K2 K 0.32789 0.64488 0.00836 1.00000
  K3 K 0.64488 0.32789 0.49164 1.00000
  K4 K 0.35512 0.67211 0.50836 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.75497 0.63822 0.64147 1.00000
  Cl2 Cl 0.09445 0.72346 0.12766 1.00000
  Cl3 Cl 0.24503 0.36178 0.35853 1.00000
  Cl4 Cl 0.36178 0.24503 0.14147 1.00000
  Cl5 Cl 0.27654 0.90555 0.62766 1.00000
  Cl6 Cl 0.63822 0.75497 0.85853 1.00000
  Cl7 Cl 0.72346 0.09445 0.37234 1.00000
  Cl8 Cl 0.90555 0.27654 0.87234 1.00000
  Cl9 Cl 0.83101 0.83101 0.25000 1.00000
  Cl10 Cl 0.16899 0.16899 0.75000 1.00000
Get direct link