Navigation

HEAS Data Platform · Materials Science Database

K2TlCuCl5

Alexandria ALEX

Alex-ID: agm005158230 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
K2TlCuCl5
Alex-ID
agm005158230
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
251.41
ų
Cell a
4.7340
Å
Cell b
4.7340
Å
Cell c
11.2183
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TlCuCl5
K
2.00 · 22.2%
Tl
1.00 · 11.1%
Cu
1.00 · 11.1%
Cl
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-1.5805
eV/atom
Corrected total energy
-29.2246
eV
Raw total energy
-29.2246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6552
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D5_27_spg123

Decomposition

KTlCl3 K2CuCl4 K(CuCl2)2 KTl3Cl4

Computed at

2023-01-19 23:09:03.276546

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: agm005158230).

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 agm005158230
data_agm005158230
_cell_length_a     4.73396
_cell_length_b     4.73396
_cell_length_c     11.21828
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.40649
_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 0.50000 0.50000 0.28961 1.00000
  K2 K 0.50000 0.50000 0.71039 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.00000 0.50000 0.50000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
  Cl3 Cl 0.00000 0.00000 0.73063 1.00000
  Cl4 Cl 0.00000 0.00000 0.26937 1.00000
  Cl5 Cl 0.50000 0.50000 0.00000 1.00000
Get direct link