RbHg2H3
Alexandria ALEXAlex-ID: agm005697012 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1974_spg70
Rb2Hg7 RbH7
2023-07-10 19:37:16.873383
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697012).
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 agm005697012
data_agm005697012
_cell_length_a 6.96348
_cell_length_b 7.16829
_cell_length_c 13.57367
_cell_angle_alpha 82.84300
_cell_angle_beta 75.13712
_cell_angle_gamma 60.94073
_cell_volume 572.44003
_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
Rb1 Rb 0.58702 0.82596 0.50000 1.00000
Rb2 Rb 0.16298 0.67404 0.00000 1.00000
Rb3 Rb 0.91298 0.17404 0.50000 1.00000
Rb4 Rb 0.83702 0.32596 1.00000 1.00000
Hg1 Hg 0.87515 0.50000 0.24969 1.00000
Hg2 Hg 0.12515 0.00000 0.74969 1.00000
Hg3 Hg 0.87485 1.00000 0.25031 1.00000
Hg4 Hg 0.62485 0.50000 0.75031 1.00000
Hg5 Hg 0.36995 0.00000 0.26010 1.00000
Hg6 Hg 0.63005 1.00000 0.73990 1.00000
Hg7 Hg 0.38005 0.50000 0.23990 1.00000
Hg8 Hg 0.11995 0.50000 0.76010 1.00000
H1 H 0.41740 0.92147 0.99958 1.00000
H2 H 0.33846 0.07853 0.00042 1.00000
H3 H 0.66112 0.92152 0.00042 1.00000
H4 H 0.58306 0.07848 0.99958 1.00000
H5 H 0.33263 0.57850 0.50042 1.00000
H6 H 0.41154 0.42150 0.49958 1.00000
H7 H 0.08888 0.57851 0.49958 1.00000
H8 H 0.32898 0.34203 0.50000 1.00000
H9 H 0.57896 0.84203 0.00000 1.00000
H10 H 0.42099 0.15797 1.00000 1.00000
H11 H 0.17101 0.65797 0.50000 1.00000
H12 H 0.16696 0.42149 0.50042 1.00000
