K2USbS5
Alexandria ALEXAlex-ID: agm005159546 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_220_spg36
KUS3 KSbS2
2023-01-19 13:53:37.786807
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159546).
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 agm005159546
data_agm005159546
_cell_length_a 4.20229
_cell_length_b 9.00689
_cell_length_c 14.58454
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.49039
_cell_volume 536.78806
_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 0.85853 0.71706 0.80620 1.00000
K2 K 0.09174 0.18347 0.65897 1.00000
K3 K 0.14147 0.28294 0.30620 1.00000
K4 K 0.90826 0.81653 0.15897 1.00000
U1 U 0.78192 0.56384 0.53230 1.00000
U2 U 0.21808 0.43616 0.03230 1.00000
Sb1 Sb 0.53866 0.07733 0.93791 1.00000
Sb2 Sb 0.46134 0.92267 0.43791 1.00000
S1 S 0.35559 0.71119 0.98967 1.00000
S2 S 0.68601 0.37203 0.91429 1.00000
S3 S 0.50032 0.00064 0.78102 1.00000
S4 S 0.27137 0.54274 0.64519 1.00000
S5 S 0.92759 0.85517 0.55842 1.00000
S6 S 0.64441 0.28881 0.48967 1.00000
S7 S 0.31399 0.62797 0.41429 1.00000
S8 S 0.49968 0.99936 0.28102 1.00000
S9 S 0.72863 0.45726 0.14519 1.00000
S10 S 0.07241 0.14483 0.05842 1.00000
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