KLaS14
Alexandria ALEXAlex-ID: agm005757441 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_118_spg15
LaS2 KS12
2023-07-21 07:04:42.668456
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757441).
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 agm005757441
data_agm005757441
_cell_length_a 19.96768
_cell_length_b 9.23485
_cell_length_c 9.23482
_cell_angle_alpha 58.37628
_cell_angle_beta 50.90057
_cell_angle_gamma 50.90047
_cell_volume 1002.66211
_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 0.25000 0.28331 0.21669 1.00000
K2 K 0.75000 0.71669 0.78331 1.00000
La1 La 0.50000 0.00000 0.50000 1.00000
La2 La 0.00000 0.00000 0.50000 1.00000
S1 S 0.71196 0.30735 0.14967 1.00000
S2 S 0.28804 0.69265 0.85033 1.00000
S3 S 0.21196 0.64967 0.80735 1.00000
S4 S 0.78804 0.35033 0.19265 1.00000
S5 S 0.14181 0.02363 0.47793 1.00000
S6 S 0.85819 0.97637 0.52207 1.00000
S7 S 0.64181 0.97793 0.52363 1.00000
S8 S 0.35819 0.02207 0.47637 1.00000
S9 S 0.09907 0.91404 0.76484 1.00000
S10 S 0.90093 0.08596 0.23516 1.00000
S11 S 0.59907 0.26484 0.41404 1.00000
S12 S 0.40093 0.73516 0.58596 1.00000
S13 S 0.88247 0.54283 0.23738 1.00000
S14 S 0.56128 0.45711 0.76298 1.00000
S15 S 0.38247 0.73739 0.04283 1.00000
S16 S 0.06128 0.26298 0.95710 1.00000
S17 S 0.11753 0.45717 0.76262 1.00000
S18 S 0.43872 0.54289 0.23702 1.00000
S19 S 0.61753 0.26261 0.95717 1.00000
S20 S 0.93872 0.73702 0.04290 1.00000
S21 S 0.43018 0.93068 0.91819 1.00000
S22 S 0.13726 0.09568 0.10573 1.00000
S23 S 0.93018 0.41819 0.43069 1.00000
S24 S 0.63726 0.60573 0.59568 1.00000
S25 S 0.56982 0.06932 0.08181 1.00000
S26 S 0.86274 0.90432 0.89427 1.00000
S27 S 0.06982 0.58181 0.56931 1.00000
S28 S 0.36274 0.39427 0.40432 1.00000
