Navigation

HEAS Data Platform · Materials Science Database

KU2(TlS3)2

Alexandria ALEX

Alex-ID: agm033308015 · Space group: C2/m (#12)

Basic Information

Formula
KU2(TlS3)2
Alex-ID
agm033308015
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.10
ų
Cell a
7.1960
Å
Cell b
7.1960
Å
Cell c
7.6566
Å
α angle
82.65
°
β angle
97.35
°
γ angle
59.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KU2(TlS3)2
K
1.00 · 9.1%
U
2.00 · 18.2%
Tl
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4783
eV/atom
Corrected total energy
-69.4373
eV
Raw total energy
-65.4566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
10.3180
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C2D6_133_spg1

Decomposition

KU2(TlS3)2

Computed at

2024-12-12 07:35:21

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: agm033308015).

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 agm033308015
data_agm033308015
_cell_length_a     7.19600
_cell_length_b     7.19600
_cell_length_c     7.65656
_cell_angle_alpha  82.65329
_cell_angle_beta   97.34671
_cell_angle_gamma  59.24193
_cell_volume       329.10436
_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 0.00000 0.00000 0.00000 1.00000
  U1 U 0.33565 0.33565 0.00000 1.00000
  U2 U 0.66435 0.66435 0.00000 1.00000
  Tl1 Tl 0.84653 0.84653 0.50000 1.00000
  Tl2 Tl 0.15347 0.15347 0.50000 1.00000
  S1 S 0.32819 0.67181 0.80055 1.00000
  S2 S 0.55865 0.05113 0.79748 1.00000
  S3 S 0.67181 0.32819 0.19945 1.00000
  S4 S 0.94887 0.44135 0.79748 1.00000
  S5 S 0.44135 0.94887 0.20252 1.00000
  S6 S 0.05113 0.55865 0.20252 1.00000
Get direct link