Rb2Hf(HgCl3)2
Alexandria ALEXAlex-ID: agm004588024 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6_25_spg12
Rb2HfCl6 Hg
2022-06-23 13:37:42.927350
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004588024).
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 agm004588024
data_agm004588024
_cell_length_a 8.00104
_cell_length_b 8.00104
_cell_length_c 9.30262
_cell_angle_alpha 100.07270
_cell_angle_beta 100.07270
_cell_angle_gamma 120.64322
_cell_volume 479.33264
_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 0.33242 0.66758 0.50000 1.00000
Rb2 Rb 0.66758 0.33242 0.50000 1.00000
Hf1 Hf 0.00000 0.00000 0.50000 1.00000
Hg1 Hg 0.79425 0.20575 0.00000 1.00000
Hg2 Hg 0.20575 0.79425 0.00000 1.00000
Cl1 Cl 0.81177 0.81177 0.66262 1.00000
Cl2 Cl 0.06860 0.32085 0.66314 1.00000
Cl3 Cl 0.18823 0.18823 0.33738 1.00000
Cl4 Cl 0.32085 0.06860 0.66314 1.00000
Cl5 Cl 0.93140 0.67915 0.33686 1.00000
Cl6 Cl 0.67915 0.93140 0.33686 1.00000
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