KSr2SiSe4Cl
Alexandria ALEXAlex-ID: agm010876007 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E4_11_spg14
K2Si2Se5 SrSe SrCl2
2025-01-01 08:02:44
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010876007).
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 agm010876007
data_agm010876007
_cell_length_a 9.66279
_cell_length_b 8.80975
_cell_length_c 12.37313
_cell_angle_alpha 90.00000
_cell_angle_beta 91.02882
_cell_angle_gamma 90.00000
_cell_volume 1053.11422
_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 0.51994 0.90879 0.32923 1.00000
K2 K 0.48006 0.40879 0.17077 1.00000
K3 K 0.48006 0.09121 0.67077 1.00000
K4 K 0.51994 0.59121 0.82923 1.00000
Sr1 Sr 0.98275 0.90617 0.31856 1.00000
Sr2 Sr 0.01725 0.40617 0.18144 1.00000
Sr3 Sr 0.01725 0.09383 0.68144 1.00000
Sr4 Sr 0.98275 0.59383 0.81856 1.00000
Sr5 Sr 0.25415 0.89753 0.01085 1.00000
Sr6 Sr 0.74585 0.39753 0.48915 1.00000
Sr7 Sr 0.74585 0.10247 0.98915 1.00000
Sr8 Sr 0.25415 0.60247 0.51085 1.00000
Si1 Si 0.24187 0.18363 0.39897 1.00000
Si2 Si 0.75813 0.68363 0.10103 1.00000
Si3 Si 0.75813 0.81637 0.60103 1.00000
Si4 Si 0.24187 0.31637 0.89897 1.00000
Se1 Se 0.56387 0.82373 0.06472 1.00000
Se2 Se 0.43613 0.32373 0.43528 1.00000
Se3 Se 0.43613 0.17627 0.93528 1.00000
Se4 Se 0.56387 0.67627 0.56472 1.00000
Se5 Se 0.22366 0.12725 0.21885 1.00000
Se6 Se 0.77634 0.62725 0.28115 1.00000
Se7 Se 0.77634 0.87275 0.78115 1.00000
Se8 Se 0.22366 0.37275 0.71885 1.00000
Se9 Se 0.94149 0.83670 0.06089 1.00000
Se10 Se 0.05851 0.33670 0.43911 1.00000
Se11 Se 0.05851 0.16330 0.93911 1.00000
Se12 Se 0.94149 0.66330 0.56089 1.00000
Se13 Se 0.22510 0.97091 0.50280 1.00000
Se14 Se 0.77490 0.47091 0.99720 1.00000
Se15 Se 0.77490 0.02909 0.49720 1.00000
Se16 Se 0.22510 0.52909 0.00280 1.00000
Cl1 Cl 0.79167 0.17081 0.22074 1.00000
Cl2 Cl 0.20833 0.67081 0.27926 1.00000
Cl3 Cl 0.20833 0.82919 0.77926 1.00000
Cl4 Cl 0.79167 0.32919 0.72074 1.00000
