KSmS14
Alexandria ALEXAlex-ID: agm005757510 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_134_spg74
SmS2 KS12
2023-07-23 14:47:28.651529
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757510).
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 agm005757510
data_agm005757510
_cell_length_a 11.07596
_cell_length_b 11.07596
_cell_length_c 11.07596
_cell_angle_alpha 128.03978
_cell_angle_beta 105.96420
_cell_angle_gamma 96.24355
_cell_volume 956.89348
_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 0.70283 0.25000 0.45283 1.00000
K2 K 0.29717 0.75000 0.54717 1.00000
Sm1 Sm 0.00000 0.50000 0.00000 1.00000
Sm2 Sm 0.00000 0.00000 0.50000 1.00000
S1 S 0.71544 0.81739 0.89804 1.00000
S2 S 0.28456 0.18261 0.10196 1.00000
S3 S 0.41935 0.31739 0.10196 1.00000
S4 S 0.58065 0.68261 0.89804 1.00000
S5 S 0.09616 0.42702 0.66914 1.00000
S6 S 0.90384 0.57298 0.33086 1.00000
S7 S 0.25787 0.92702 0.33086 1.00000
S8 S 0.74213 0.07298 0.66914 1.00000
S9 S 0.16524 0.35947 0.80577 1.00000
S10 S 0.83476 0.64053 0.19423 1.00000
S11 S 0.05369 0.85947 0.19423 1.00000
S12 S 0.94631 0.14053 0.80577 1.00000
S13 S 0.68426 0.09522 0.05316 1.00000
S14 S 0.31574 0.36890 0.41096 1.00000
S15 S 0.54206 0.59522 0.41096 1.00000
S16 S 0.45794 0.86890 0.05316 1.00000
S17 S 0.31574 0.90478 0.94684 1.00000
S18 S 0.68426 0.63110 0.58904 1.00000
S19 S 0.45794 0.40478 0.58904 1.00000
S20 S 0.54206 0.13110 0.94684 1.00000
S21 S 0.28416 0.70727 0.22542 1.00000
S22 S 0.71584 0.94126 0.42312 1.00000
S23 S 0.98185 0.20727 0.42312 1.00000
S24 S 0.01815 0.44126 0.22542 1.00000
S25 S 0.71584 0.29273 0.77458 1.00000
S26 S 0.28416 0.05874 0.57688 1.00000
S27 S 0.01815 0.79273 0.57688 1.00000
S28 S 0.98185 0.55874 0.77458 1.00000
