K2CeSiS5
Alexandria ALEXAlex-ID: agm005151791 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_218_spg36
CeS2 K2SiS3
2023-01-19 13:52:48.403601
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005151791).
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 agm005151791
data_agm005151791
_cell_length_a 3.89797
_cell_length_b 9.78021
_cell_length_c 13.79778
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.49477
_cell_volume 515.46185
_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 0.87746 0.75493 0.83784 1.00000
K2 K 0.12040 0.24080 0.67773 1.00000
K3 K 0.12254 0.24507 0.33784 1.00000
K4 K 0.87960 0.75920 0.17773 1.00000
Ce1 Ce 0.79597 0.59194 0.53925 1.00000
Ce2 Ce 0.20403 0.40806 0.03925 1.00000
Si1 Si 0.56626 0.13253 0.91064 1.00000
Si2 Si 0.43374 0.86747 0.41064 1.00000
S1 S 0.33259 0.66519 0.00928 1.00000
S2 S 0.67669 0.35338 0.88982 1.00000
S3 S 0.50806 0.01612 0.78751 1.00000
S4 S 0.30772 0.61545 0.66835 1.00000
S5 S 0.95144 0.90288 0.50355 1.00000
S6 S 0.66741 0.33481 0.50928 1.00000
S7 S 0.32331 0.64662 0.38982 1.00000
S8 S 0.49194 0.98388 0.28751 1.00000
S9 S 0.69228 0.38455 0.16835 1.00000
S10 S 0.04856 0.09712 0.00355 1.00000
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