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KLa3(TlS3)2

Alexandria ALEX

Alex-ID: agm039655875 · Space group: C2/m (#12)

Basic Information

Formula
KLa3(TlS3)2
Alex-ID
agm039655875
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.27
ų
Cell a
7.4276
Å
Cell b
7.4276
Å
Cell c
7.8173
Å
α angle
80.89
°
β angle
99.11
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLa3(TlS3)2
K
1.00 · 8.3%
La
3.00 · 25.0%
Tl
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9937
eV/atom
Corrected total energy
-69.3057
eV
Raw total energy
-65.3250
eV

Electronic Structure

Indirect band gap
2.2630
eV
Direct band gap
2.3754
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

LaTlS2 KLaS2

Computed at

2024-12-23 21:24:20

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: agm039655875).

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 agm039655875
data_agm039655875
_cell_length_a     7.42758
_cell_length_b     7.42758
_cell_length_c     7.81732
_cell_angle_alpha  80.88863
_cell_angle_beta   99.11137
_cell_angle_gamma  59.99963
_cell_volume       354.26556
_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
  La1 La 0.16710 0.16710 0.50000 1.00000
  La2 La 0.83290 0.83290 0.50000 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.33379 0.33379 0.00000 1.00000
  Tl2 Tl 0.66621 0.66621 0.00000 1.00000
  S1 S 0.43092 0.90187 0.29460 1.00000
  S2 S 0.23478 0.76522 0.70564 1.00000
  S3 S 0.56908 0.09813 0.70540 1.00000
  S4 S 0.09813 0.56908 0.29460 1.00000
  S5 S 0.76522 0.23478 0.29436 1.00000
  S6 S 0.90187 0.43092 0.70540 1.00000
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