K2SeS8
Alexandria ALEXAlex-ID: agm005964589 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_2282_spg2
KS3 SeS7 Se
2023-10-20 21:57:39
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005964589).
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 agm005964589
data_agm005964589
_cell_length_a 8.51395
_cell_length_b 5.39195
_cell_length_c 10.91631
_cell_angle_alpha 109.08024
_cell_angle_beta 89.24576
_cell_angle_gamma 133.77747
_cell_volume 324.86853
_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 0.14097 0.43128 0.23180 1.00000
K2 K 0.85903 0.56872 0.76820 1.00000
Se1 Se 0.50000 0.00000 0.00000 1.00000
S1 S 0.66201 0.16214 0.24084 1.00000
S2 S 0.26801 0.35587 0.66184 1.00000
S3 S 0.31245 0.30422 0.47691 1.00000
S4 S 0.14075 0.79647 0.05021 1.00000
S5 S 0.68755 0.69578 0.52309 1.00000
S6 S 0.73199 0.64413 0.33816 1.00000
S7 S 0.33799 0.83786 0.75916 1.00000
S8 S 0.85925 0.20353 0.94979 1.00000
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