K3S22
Alexandria ALEXAlex-ID: agm007761116 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B22_4_spg1
KS12 KS5
2025-04-02 23:50:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007761116).
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 agm007761116
data_agm007761116
_cell_length_a 8.16598
_cell_length_b 10.27370
_cell_length_c 10.57261
_cell_angle_alpha 69.03747
_cell_angle_beta 76.27279
_cell_angle_gamma 88.16002
_cell_volume 803.25982
_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 0.13334 0.10040 0.72544 1.00000
K2 K 0.09349 0.94136 0.19476 1.00000
K3 K 0.61897 0.63323 0.98723 1.00000
S1 S 0.36341 0.90882 0.93631 1.00000
S2 S 0.51393 0.47545 0.33615 1.00000
S3 S 0.43903 0.14371 0.34145 1.00000
S4 S 0.50710 0.25859 0.44636 1.00000
S5 S 0.90707 0.69998 0.62316 1.00000
S6 S 0.36469 0.80188 0.66069 1.00000
S7 S 0.04951 0.28412 0.20369 1.00000
S8 S 0.63996 0.40820 0.77220 1.00000
S9 S 0.51639 0.04118 0.97145 1.00000
S10 S 0.14973 0.58310 0.23871 1.00000
S11 S 0.57339 0.88456 0.69078 1.00000
S12 S 0.30299 0.60323 0.80892 1.00000
S13 S 0.18581 0.09316 0.40909 1.00000
S14 S 0.77996 0.86564 0.52538 1.00000
S15 S 0.28485 0.55721 0.38822 1.00000
S16 S 0.87552 0.86186 0.99072 1.00000
S17 S 0.96989 0.41616 0.30553 1.00000
S18 S 0.93267 0.36944 0.01589 1.00000
S19 S 0.40813 0.45705 0.72548 1.00000
S20 S 0.89555 0.18941 0.99358 1.00000
S21 S 0.66628 0.92073 0.10004 1.00000
S22 S 0.82934 0.52000 0.60172 1.00000
