K5(LiHg6)2
Alexandria ALEXAlex-ID: agm005685449 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C12_28_spg12
KHg2 LiHg
2023-06-25 23:45:10.278321
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005685449).
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 agm005685449
data_agm005685449
_cell_length_a 7.45935
_cell_length_b 9.11279
_cell_length_c 9.75580
_cell_angle_alpha 62.15736
_cell_angle_beta 85.58655
_cell_angle_gamma 90.00000
_cell_volume 584.15859
_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 0.55577 0.75250 0.49500 1.00000
K2 K 0.04236 0.70962 0.58076 1.00000
K3 K 0.50000 0.00000 0.00000 1.00000
K4 K 0.95764 0.29038 0.41924 1.00000
K5 K 0.44423 0.24750 0.50500 1.00000
Li1 Li 0.00000 0.71438 0.00000 1.00000
Li2 Li 1.00000 0.28562 1.00000 1.00000
Hg1 Hg 0.04145 0.08894 0.82212 1.00000
Hg2 Hg 0.73936 0.35705 0.73794 1.00000
Hg3 Hg 0.73936 0.90501 0.73794 1.00000
Hg4 Hg 0.32252 0.38206 0.78170 1.00000
Hg5 Hg 0.32252 0.83624 0.78170 1.00000
Hg6 Hg 0.71657 0.52350 0.95301 1.00000
Hg7 Hg 0.28343 0.47650 0.04699 1.00000
Hg8 Hg 0.67748 0.61794 0.21830 1.00000
Hg9 Hg 0.67748 0.16376 0.21830 1.00000
Hg10 Hg 0.26064 0.64295 0.26206 1.00000
Hg11 Hg 0.26064 0.09499 0.26206 1.00000
Hg12 Hg 0.95855 0.91106 0.17788 1.00000
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