Navigation

HEAS Data Platform · Materials Science Database

K2Ce3TlS6

Alexandria ALEX

Alex-ID: agm044305629 · Space group: C2/m (#12)

Basic Information

Formula
K2Ce3TlS6
Alex-ID
agm044305629
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.84
ų
Cell a
7.2799
Å
Cell b
7.2799
Å
Cell c
7.7916
Å
α angle
81.04
°
β angle
81.04
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ce3TlS6
K
2.00 · 16.7%
Ce
3.00 · 25.0%
Tl
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-1.9945
eV/atom
Corrected total energy
-71.0710
eV
Raw total energy
-67.0902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
19.0949
Total magnetisation
3.0071
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

K2(CeS2)3 Tl

Computed at

2024-11-09 03:23:32.301321

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: agm044305629).

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 agm044305629
data_agm044305629
_cell_length_a     7.27994
_cell_length_b     7.27994
_cell_length_c     7.79161
_cell_angle_alpha  81.03909
_cell_angle_beta   81.03909
_cell_angle_gamma  119.99456
_cell_volume       339.83920
_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 0.66696 0.33304 0.00000 1.00000
  K2 K 0.33304 0.66696 0.00000 1.00000
  Ce1 Ce 0.83380 0.16620 0.50000 1.00000
  Ce2 Ce 0.16620 0.83380 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  S1 S 0.56747 0.90142 0.29577 1.00000
  S2 S 0.76455 0.76455 0.70437 1.00000
  S3 S 0.43253 0.09858 0.70423 1.00000
  S4 S 0.90142 0.56747 0.29577 1.00000
  S5 S 0.23545 0.23545 0.29563 1.00000
  S6 S 0.09858 0.43253 0.70423 1.00000
Get direct link