K3Rb3Hg
Alexandria ALEXAlex-ID: agm044960043 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_545_spg12
K3Hg Rb
2025-02-27 10:47:26
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044960043).
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 agm044960043
data_agm044960043
_cell_length_a 9.40571
_cell_length_b 9.40571
_cell_length_c 22.97046
_cell_angle_alpha 75.06120
_cell_angle_beta 104.93880
_cell_angle_gamma 149.83598
_cell_volume 984.03763
_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 0.83794 0.16206 0.90042 1.00000
K2 K 0.16206 0.83794 0.09958 1.00000
K3 K 0.61220 0.38780 0.26214 1.00000
K4 K 0.38780 0.61220 0.73786 1.00000
K5 K 0.70308 0.29692 0.58598 1.00000
K6 K 0.29692 0.70308 0.41402 1.00000
Rb1 Rb 0.57119 0.42881 0.92432 1.00000
Rb2 Rb 0.42881 0.57119 0.07568 1.00000
Rb3 Rb 0.95975 0.04025 0.58544 1.00000
Rb4 Rb 0.04025 0.95975 0.41456 1.00000
Rb5 Rb 0.85599 0.14401 0.22780 1.00000
Rb6 Rb 0.14401 0.85599 0.77220 1.00000
Hg1 Hg 0.76936 0.23064 0.04288 1.00000
Hg2 Hg 0.23064 0.76936 0.95712 1.00000
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