KU(PbS3)2
Alexandria ALEXAlex-ID: agm004960030 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_751_spg14
PbS13 U(PbS2)3 US3 K2U(PbS3)2
2022-08-03 00:34:04.295580
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004960030).
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 agm004960030
data_agm004960030
_cell_length_a 6.99808
_cell_length_b 8.27872
_cell_length_c 10.40565
_cell_angle_alpha 90.00000
_cell_angle_beta 87.66472
_cell_angle_gamma 90.00000
_cell_volume 602.35252
_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 0.50000 0.00000 0.00000 1.00000
K2 K 0.00000 0.50000 0.50000 1.00000
U1 U 0.50000 0.00000 0.50000 1.00000
U2 U 0.00000 0.50000 0.00000 1.00000
Pb1 Pb 0.00909 0.94382 0.30665 1.00000
Pb2 Pb 0.50909 0.55618 0.80665 1.00000
Pb3 Pb 0.99091 0.05618 0.69335 1.00000
Pb4 Pb 0.49091 0.44382 0.19335 1.00000
S1 S 0.31414 0.66360 0.03030 1.00000
S2 S 0.81414 0.83640 0.53030 1.00000
S3 S 0.68586 0.33640 0.96970 1.00000
S4 S 0.18586 0.16360 0.46970 1.00000
S5 S 0.35245 0.76316 0.38599 1.00000
S6 S 0.85245 0.73684 0.88599 1.00000
S7 S 0.64755 0.23684 0.61401 1.00000
S8 S 0.14755 0.26316 0.11401 1.00000
S9 S 0.86452 0.60708 0.21174 1.00000
S10 S 0.36452 0.89292 0.71174 1.00000
S11 S 0.13548 0.39292 0.78826 1.00000
S12 S 0.63548 0.10708 0.28826 1.00000
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