U2PbS5
Alexandria ALEXAlex-ID: agm005221158 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_74_spg55
US2 PbS
2024-10-08 17:41:22
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005221158).
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 agm005221158
data_agm005221158
_cell_length_a 7.45977
_cell_length_b 8.23588
_cell_length_c 11.71777
_cell_angle_alpha 89.84488
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 719.91116
_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
U1 U 0.01798 0.49823 0.31820 1.00000
U2 U 0.51798 0.50177 0.18180 1.00000
U3 U 0.98202 0.50177 0.68180 1.00000
U4 U 0.48202 0.49823 0.81820 1.00000
U5 U 0.07533 0.74311 0.00655 1.00000
U6 U 0.57533 0.25689 0.49345 1.00000
U7 U 0.92467 0.25689 0.99345 1.00000
U8 U 0.42467 0.74311 0.50655 1.00000
Pb1 Pb 0.01025 0.98830 0.32326 1.00000
Pb2 Pb 0.51025 0.01170 0.17674 1.00000
Pb3 Pb 0.98975 0.01170 0.67674 1.00000
Pb4 Pb 0.48975 0.98830 0.82326 1.00000
S1 S 0.16298 0.45244 0.09857 1.00000
S2 S 0.66298 0.54756 0.40143 1.00000
S3 S 0.83702 0.54756 0.90143 1.00000
S4 S 0.33702 0.45244 0.59857 1.00000
S5 S 0.45183 0.71480 0.00126 1.00000
S6 S 0.95183 0.28520 0.49874 1.00000
S7 S 0.54817 0.28520 0.99874 1.00000
S8 S 0.04817 0.71480 0.50126 1.00000
S9 S 0.33568 0.28154 0.31628 1.00000
S10 S 0.83568 0.71846 0.18372 1.00000
S11 S 0.66432 0.71846 0.68372 1.00000
S12 S 0.16432 0.28154 0.81628 1.00000
S13 S 0.65763 0.96267 0.41239 1.00000
S14 S 0.15763 0.03733 0.08761 1.00000
S15 S 0.34237 0.03733 0.58761 1.00000
S16 S 0.84237 0.96267 0.91239 1.00000
S17 S 0.30356 0.72874 0.28329 1.00000
S18 S 0.80356 0.27126 0.21671 1.00000
S19 S 0.69644 0.27126 0.71671 1.00000
S20 S 0.19644 0.72874 0.78329 1.00000
