K3SiPSe7
Alexandria ALEXAlex-ID: agm021936660 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D7_36_spg2
K2Si2Se5 K2PSe3 Se
2024-12-12 05:26:31
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021936660).
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 agm021936660
data_agm021936660
_cell_length_a 7.19215
_cell_length_b 9.98684
_cell_length_c 11.93365
_cell_angle_alpha 103.18772
_cell_angle_beta 89.95922
_cell_angle_gamma 110.19430
_cell_volume 780.38670
_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 0.96124 0.49922 0.21983 1.00000
K2 K 0.03876 0.50078 0.78017 1.00000
K3 K 0.32978 0.13778 0.60497 1.00000
K4 K 0.67022 0.86222 0.39503 1.00000
K5 K 0.40041 0.19490 0.00590 1.00000
K6 K 0.59959 0.80510 0.99410 1.00000
Si1 Si 0.59514 0.56077 0.62632 1.00000
Si2 Si 0.40486 0.43923 0.37368 1.00000
P1 P 0.77349 0.07833 0.77987 1.00000
P2 P 0.22651 0.92167 0.22013 1.00000
Se1 Se 0.91265 0.24296 0.94330 1.00000
Se2 Se 0.08735 0.75704 0.05670 1.00000
Se3 Se 0.94982 0.93239 0.81024 1.00000
Se4 Se 0.05018 0.06761 0.18976 1.00000
Se5 Se 0.90591 0.74604 0.63500 1.00000
Se6 Se 0.09409 0.25396 0.36500 1.00000
Se7 Se 0.65095 0.39257 0.46940 1.00000
Se8 Se 0.34905 0.60743 0.53060 1.00000
Se9 Se 0.51981 0.48874 0.78776 1.00000
Se10 Se 0.48019 0.51126 0.21224 1.00000
Se11 Se 0.54359 0.04606 0.22035 1.00000
Se12 Se 0.45641 0.95394 0.77965 1.00000
Se13 Se 0.85139 0.15675 0.62306 1.00000
Se14 Se 0.14861 0.84325 0.37694 1.00000
