Rb3ZrCl8
Alexandria ALEXAlex-ID: agm005977333 · Space group: I-42m (#121)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C8_184_spg121
RbCl3 Rb2ZrCl6 RbCl
2023-09-07 23:01:32.853431
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005977333).
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 agm005977333
data_agm005977333
_cell_length_a 8.16038
_cell_length_b 8.30362
_cell_length_c 8.16038
_cell_angle_alpha 60.56899
_cell_angle_beta 90.00000
_cell_angle_gamma 119.43101
_cell_volume 397.62713
_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 0.75000 0.50000 0.75000 1.00000
Rb2 Rb 0.25000 0.50000 0.25000 1.00000
Rb3 Rb 0.50000 0.00000 0.50000 1.00000
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.31629 0.37582 0.94047 1.00000
Cl2 Cl 0.05953 0.37582 0.68371 1.00000
Cl3 Cl 0.68371 0.62418 0.31629 1.00000
Cl4 Cl 0.94047 0.62418 0.05953 1.00000
Cl5 Cl 0.72855 0.89021 0.83835 1.00000
Cl6 Cl 0.16165 0.89021 0.27145 1.00000
Cl7 Cl 0.27145 0.10979 0.72855 1.00000
Cl8 Cl 0.83835 0.10979 0.16165 1.00000
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