UHg2PbS6
Alexandria ALEXAlex-ID: agm004960038 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_759_spg155
U(PbS2)3 HgS US3
2022-08-02 23:21:03.927143
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004960038).
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
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# CIF generated by HEAS from Alexandria entry agm004960038
data_agm004960038
_cell_length_a 6.95073
_cell_length_b 6.95019
_cell_length_c 7.57109
_cell_angle_alpha 62.66765
_cell_angle_beta 62.66420
_cell_angle_gamma 59.99189
_cell_volume 268.54288
_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 0.31615 0.31616 0.05151 1.00000
Hg1 Hg 0.57408 0.57395 0.27795 1.00000
Hg2 Hg 0.05817 0.05841 0.82503 1.00000
Pb1 Pb 0.81613 0.81611 0.55164 1.00000
S1 S 0.53489 0.22791 0.29306 1.00000
S2 S 0.22800 0.94403 0.29320 1.00000
S3 S 0.94405 0.53465 0.29333 1.00000
S4 S 0.40433 0.68834 0.80997 1.00000
S5 S 0.68826 0.09765 0.80964 1.00000
S6 S 0.09753 0.40438 0.80986 1.00000
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