K5Rb5Hg2
Alexandria ALEXAlex-ID: agm005647659 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C5_117_spg12
Rb3Hg K3Hg Rb
2023-06-19 02:26:59.634916
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005647659).
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 agm005647659
data_agm005647659
_cell_length_a 5.12536
_cell_length_b 8.89767
_cell_length_c 19.81821
_cell_angle_alpha 105.87852
_cell_angle_beta 89.99999
_cell_angle_gamma 106.73928
_cell_volume 829.41153
_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 0.89176 0.78352 0.31001 1.00000
K2 K 0.35656 0.71313 0.82782 1.00000
K3 K 0.64344 0.28687 0.17218 1.00000
K4 K 0.10824 0.21648 0.68999 1.00000
K5 K 0.00000 0.00000 0.00000 1.00000
Rb1 Rb 0.50000 0.00000 0.50000 1.00000
Rb2 Rb 0.34185 0.68371 0.10365 1.00000
Rb3 Rb 0.17758 0.35516 0.37947 1.00000
Rb4 Rb 0.82242 0.64484 0.62053 1.00000
Rb5 Rb 0.65815 0.31629 0.89635 1.00000
Hg1 Hg 0.99301 0.98602 0.81211 1.00000
Hg2 Hg 0.00699 0.01398 0.18789 1.00000
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