KLa3(TlS3)2
Alexandria ALEXAlex-ID: agm039655875 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_1_spg12
LaTlS2 KLaS2
2024-12-23 21:24:20
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm039655875).
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
@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…
# 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
Get direct link