K2UZnS5
Alexandria ALEXAlex-ID: agm005158927 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_219_spg36
K2US4 ZnS
2023-01-19 13:53:35.142849
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158927).
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 agm005158927
data_agm005158927
_cell_length_a 4.00004
_cell_length_b 9.49614
_cell_length_c 13.68902
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.15835
_cell_volume 508.31314
_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 0.87812 0.75623 0.82124 1.00000
K2 K 0.10217 0.20435 0.67455 1.00000
K3 K 0.12188 0.24377 0.32124 1.00000
K4 K 0.89783 0.79565 0.17455 1.00000
U1 U 0.79121 0.58243 0.52269 1.00000
U2 U 0.20879 0.41757 0.02269 1.00000
Zn1 Zn 0.57047 0.14095 0.93094 1.00000
Zn2 Zn 0.42953 0.85905 0.43094 1.00000
S1 S 0.33890 0.67781 0.00620 1.00000
S2 S 0.70103 0.40205 0.89565 1.00000
S3 S 0.50651 0.01301 0.79439 1.00000
S4 S 0.28816 0.57632 0.64586 1.00000
S5 S 0.92966 0.85932 0.53245 1.00000
S6 S 0.66110 0.32219 0.50620 1.00000
S7 S 0.29897 0.59795 0.39565 1.00000
S8 S 0.49349 0.98699 0.29439 1.00000
S9 S 0.71184 0.42368 0.14586 1.00000
S10 S 0.07034 0.14068 0.03245 1.00000
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