K2Se5S4
Alexandria ALEXAlex-ID: agm005665212 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C5_1066_spg1
K2Se5 KS3 Se
2023-06-22 19:56:19.584465
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005665212).
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 agm005665212
data_agm005665212
_cell_length_a 11.56140
_cell_length_b 6.53900
_cell_length_c 11.34145
_cell_angle_alpha 112.69792
_cell_angle_beta 147.95635
_cell_angle_gamma 56.62871
_cell_volume 373.60502
_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 0.62525 0.99144 0.24443 1.00000
K2 K 0.42831 0.78651 0.59393 1.00000
Se1 Se 0.94848 0.02503 0.97329 1.00000
Se2 Se 0.33757 0.03549 0.28584 1.00000
Se3 Se 0.19353 0.94549 0.69385 1.00000
Se4 Se 0.02118 0.60959 0.91255 1.00000
Se5 Se 0.04304 0.49170 0.19540 1.00000
S1 S 0.34649 0.53060 0.72425 1.00000
S2 S 0.57418 0.56806 0.34554 1.00000
S3 S 0.90200 0.57294 0.61373 1.00000
S4 S 0.07996 0.44315 0.41719 1.00000
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