Navigation

HEAS Data Platform · Materials Science Database

K5LiTl6

Alexandria ALEX

Alex-ID: agm006136192 · Space group: C2/m (#12)

Basic Information

Formula
K5LiTl6
Alex-ID
agm006136192
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
488.55
ų
Cell a
9.4236
Å
Cell b
7.1667
Å
Cell c
8.7924
Å
α angle
65.95
°
β angle
79.82
°
γ angle
64.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5LiTl6
K
5.00 · 41.7%
Tl
6.00 · 50.0%
Li
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0775
eV/atom
Formation energy
-0.0605
eV/atom
Corrected total energy
-22.3488
eV
Raw total energy
-22.3488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
8.8583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_127_spg12

Decomposition

K8Tl11 K10Tl7 Li4Tl3

Computed at

2023-08-31 06:54:13.661170

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: agm006136192).

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 agm006136192
data_agm006136192
_cell_length_a     9.42364
_cell_length_b     7.16668
_cell_length_c     8.79236
_cell_angle_alpha  65.94885
_cell_angle_beta   79.81507
_cell_angle_gamma  64.28649
_cell_volume       488.55351
_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 0.21046 0.57909 1.00000
  K2 K 0.00000 0.63583 0.72834 1.00000
  K3 K 1.00000 0.36417 0.27166 1.00000
  K4 K 0.50000 0.50000 0.00000 1.00000
  K5 K 0.50000 0.78954 0.42091 1.00000
  Tl1 Tl 0.68908 0.94926 0.00000 1.00000
  Tl2 Tl 0.81804 0.95525 0.30715 1.00000
  Tl3 Tl 0.18196 0.73761 0.30714 1.00000
  Tl4 Tl 0.18196 0.04475 0.69285 1.00000
  Tl5 Tl 0.81804 0.26239 0.69286 1.00000
  Tl6 Tl 0.31092 0.05074 1.00000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
Get direct link