Tl(HgPb2)6
Alexandria ALEXAlex-ID: agm003686293 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C12_23_spg166
TlPb5 Pb Hg
2022-04-12 22:41:58.675217
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003686293).
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 agm003686293
data_agm003686293
_cell_length_a 9.03406
_cell_length_b 9.03406
_cell_length_c 9.03406
_cell_angle_alpha 107.02477
_cell_angle_beta 107.02477
_cell_angle_gamma 107.02477
_cell_volume 613.62115
_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
Tl1 Tl 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.73759 0.27560 0.27560 1.00000
Hg2 Hg 0.27560 0.27560 0.73759 1.00000
Hg3 Hg 0.27560 0.73759 0.27560 1.00000
Hg4 Hg 0.72440 0.72440 0.26241 1.00000
Hg5 Hg 0.26241 0.72440 0.72440 1.00000
Hg6 Hg 0.72440 0.26241 0.72440 1.00000
Pb1 Pb 0.88598 0.11402 0.50000 1.00000
Pb2 Pb 0.82551 0.58951 0.58951 1.00000
Pb3 Pb 0.58951 0.58951 0.82551 1.00000
Pb4 Pb 0.41049 0.17449 0.41049 1.00000
Pb5 Pb 0.41049 0.41049 0.17449 1.00000
Pb6 Pb 0.17449 0.41049 0.41049 1.00000
Pb7 Pb 0.11402 0.50000 0.88598 1.00000
Pb8 Pb 0.50000 0.88598 0.11402 1.00000
Pb9 Pb 0.11402 0.88598 0.50000 1.00000
Pb10 Pb 0.88598 0.50000 0.11402 1.00000
Pb11 Pb 0.50000 0.11402 0.88598 1.00000
Pb12 Pb 0.58951 0.82551 0.58951 1.00000
Get direct link