K5(Hg6Pb)2
Alexandria ALEXAlex-ID: agm005685601 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C12_38_spg12
K2Hg7 KHg2 Pb
2023-06-25 21:39:22.380163
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005685601).
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 agm005685601
data_agm005685601
_cell_length_a 8.20056
_cell_length_b 8.07282
_cell_length_c 10.41870
_cell_angle_alpha 67.20598
_cell_angle_beta 81.54447
_cell_angle_gamma 89.99999
_cell_volume 627.72909
_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 0.58251 0.76244 0.47513 1.00000
K2 K 0.04541 0.69422 0.61155 1.00000
K3 K 0.50000 0.00000 0.00000 1.00000
K4 K 0.95459 0.30578 0.38845 1.00000
K5 K 0.41749 0.23756 0.52487 1.00000
Hg1 Hg 0.03451 0.11719 0.76562 1.00000
Hg2 Hg 0.72806 0.35617 0.69392 1.00000
Hg3 Hg 0.72806 0.94991 0.69392 1.00000
Hg4 Hg 0.34690 0.41497 0.78433 1.00000
Hg5 Hg 0.34690 0.80070 0.78433 1.00000
Hg6 Hg 0.68018 0.54834 0.90331 1.00000
Hg7 Hg 0.31982 0.45166 0.09669 1.00000
Hg8 Hg 0.65310 0.58503 0.21567 1.00000
Hg9 Hg 0.65310 0.19930 0.21567 1.00000
Hg10 Hg 0.27194 0.64383 0.30608 1.00000
Hg11 Hg 0.27194 0.05009 0.30608 1.00000
Hg12 Hg 0.96549 0.88281 0.23438 1.00000
Pb1 Pb 0.00000 0.70028 1.00000 1.00000
Pb2 Pb 1.00000 0.29972 0.00000 1.00000
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