K2UPbS5
Alexandria ALEXAlex-ID: agm005159872 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_215_spg36
K2US4 K2U(PbS3)2
2023-01-19 13:53:03.179363
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159872).
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 agm005159872
data_agm005159872
_cell_length_a 4.17084
_cell_length_b 9.11714
_cell_length_c 14.92710
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.22268
_cell_volume 552.57101
_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 0.86266 0.72532 0.79819 1.00000
K2 K 0.07646 0.15292 0.65865 1.00000
K3 K 0.13734 0.27468 0.29819 1.00000
K4 K 0.92354 0.84708 0.15865 1.00000
U1 U 0.77056 0.54112 0.53103 1.00000
U2 U 0.22944 0.45888 0.03103 1.00000
Pb1 Pb 0.53862 0.07724 0.93832 1.00000
Pb2 Pb 0.46138 0.92276 0.43832 1.00000
S1 S 0.36359 0.72718 0.99313 1.00000
S2 S 0.70417 0.40834 0.92203 1.00000
S3 S 0.49548 0.99096 0.77674 1.00000
S4 S 0.25603 0.51205 0.63849 1.00000
S5 S 0.90547 0.81094 0.56738 1.00000
S6 S 0.63641 0.27282 0.49313 1.00000
S7 S 0.29583 0.59166 0.42203 1.00000
S8 S 0.50452 0.00904 0.27674 1.00000
S9 S 0.74397 0.48795 0.13849 1.00000
S10 S 0.09453 0.18906 0.06738 1.00000
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