Rb(ZrI4)2
Alexandria ALEXAlex-ID: agm005999675 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_1664_spg2
Rb2ZrI6 ZrI4 ZrI3
2023-09-29 18:38:31
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005999675).
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 agm005999675
data_agm005999675
_cell_length_a 5.83074
_cell_length_b 10.75022
_cell_length_c 10.75170
_cell_angle_alpha 119.99861
_cell_angle_beta 90.00366
_cell_angle_gamma 90.00147
_cell_volume 583.65348
_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 0.00000 0.00000 0.99999 1.00000
Zr1 Zr 0.25837 0.33334 0.66666 1.00000
Zr2 Zr 0.74163 0.66666 0.33333 1.00000
I1 I 0.23766 0.66664 0.33329 1.00000
I2 I 0.76234 0.33336 0.66667 1.00000
I3 I 0.73306 0.81431 0.18320 1.00000
I4 I 0.26690 0.18320 0.36893 1.00000
I5 I 0.26696 0.63111 0.81429 1.00000
I6 I 0.26694 0.18570 0.81678 1.00000
I7 I 0.73310 0.81679 0.63105 1.00000
I8 I 0.73304 0.36889 0.18571 1.00000
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