Navigation

HEAS Data Platform · Materials Science Database

K3Tl8Cd

Alexandria ALEX

Alex-ID: agm005999526 · Space group: R3m (#160)

Basic Information

Formula
K3Tl8Cd
Alex-ID
agm005999526
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
414.78
ų
Cell a
6.6730
Å
Cell b
6.6730
Å
Cell c
11.4252
Å
α angle
73.02
°
β angle
73.02
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Tl8Cd
K
3.00 · 25.0%
Tl
8.00 · 66.7%
Cd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
-0.0363
eV/atom
Corrected total energy
-23.5956
eV
Raw total energy
-23.5956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

K6Tl17 KCd11 K3Cd16

Computed at

2023-09-08 04:00:20.241372

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: agm005999526).

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 agm005999526
data_agm005999526
_cell_length_a     6.67295
_cell_length_b     6.67295
_cell_length_c     11.42521
_cell_angle_alpha  73.02062
_cell_angle_beta   73.02062
_cell_angle_gamma  60.00000
_cell_volume       414.78177
_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 0.62244 0.62244 0.13268 1.00000
  K2 K 0.00542 0.00542 0.98375 1.00000
  K3 K 0.49658 0.49658 0.51025 1.00000
  Tl1 Tl 0.56321 0.06204 0.81155 1.00000
  Tl2 Tl 0.06048 0.55980 0.31924 1.00000
  Tl3 Tl 0.56321 0.56321 0.81155 1.00000
  Tl4 Tl 0.06048 0.06048 0.31924 1.00000
  Tl5 Tl 0.81192 0.81192 0.56424 1.00000
  Tl6 Tl 0.31022 0.31022 0.06935 1.00000
  Tl7 Tl 0.06204 0.56321 0.81155 1.00000
  Tl8 Tl 0.55980 0.06048 0.31924 1.00000
  Cd1 Cd 0.13422 0.13422 0.59734 1.00000
Get direct link