Navigation

HEAS Data Platform · Materials Science Database

K4Tl3Cl8

Alexandria ALEX

Alex-ID: agm005703291 · Space group: C2/m (#12)

Basic Information

Formula
K4Tl3Cl8
Alex-ID
agm005703291
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
501.54
ų
Cell a
8.9625
Å
Cell b
8.9811
Å
Cell c
8.9811
Å
α angle
89.22
°
β angle
120.84
°
γ angle
120.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Tl3Cl8
K
4.00 · 26.7%
Tl
3.00 · 20.0%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-1.7458
eV/atom
Corrected total energy
-47.7256
eV
Raw total energy
-47.7256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4436
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

KTlCl3 KTl3Cl4 K3TlCl4

Computed at

2023-06-29 18:05:18.666574

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: agm005703291).

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 agm005703291
data_agm005703291
_cell_length_a     8.96254
_cell_length_b     8.98108
_cell_length_c     8.98108
_cell_angle_alpha  89.21981
_cell_angle_beta   120.84155
_cell_angle_gamma  120.84154
_cell_volume       501.53987
_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 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.49785 0.25013 0.25013 1.00000
  Cl2 Cl 0.00000 0.75418 0.24582 1.00000
  Cl3 Cl 0.00879 0.24438 0.24438 1.00000
  Cl4 Cl 0.50000 0.75136 0.24864 1.00000
  Cl5 Cl 0.50000 0.24864 0.75136 1.00000
  Cl6 Cl 0.99121 0.75562 0.75562 1.00000
  Cl7 Cl 1.00000 0.24582 0.75418 1.00000
  Cl8 Cl 0.50215 0.74987 0.74987 1.00000
Get direct link