Rb5Zr2S4ICl8
Alexandria ALEXAlex-ID: agm010914902 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4D5E8_3_spg71
RbS6I ZrS3 RbCl RbI Rb2ZrCl6
2024-12-12 07:18:39
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010914902).
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 agm010914902
data_agm010914902
_cell_length_a 10.58228
_cell_length_b 10.58228
_cell_length_c 10.58228
_cell_angle_alpha 139.13739
_cell_angle_beta 122.07857
_cell_angle_gamma 73.29989
_cell_volume 642.83087
_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 0.56609 0.83126 0.73483 1.00000
Rb2 Rb 0.43391 0.16874 0.26517 1.00000
Rb3 Rb 0.90357 0.16874 0.73483 1.00000
Rb4 Rb 0.09643 0.83126 0.26517 1.00000
Rb5 Rb 0.50000 0.50000 0.00000 1.00000
Zr1 Zr 0.10251 0.60251 0.50000 1.00000
Zr2 Zr 0.89749 0.39749 0.50000 1.00000
S1 S 0.89910 0.26776 0.16686 1.00000
S2 S 0.10090 0.26776 0.36865 1.00000
S3 S 0.89910 0.73224 0.63135 1.00000
S4 S 0.10090 0.73224 0.83314 1.00000
I1 I 0.50000 0.00000 0.50000 1.00000
Cl1 Cl 0.20832 0.95109 0.74277 1.00000
Cl2 Cl 0.79168 0.53445 0.74277 1.00000
Cl3 Cl 0.79168 0.04891 0.25723 1.00000
Cl4 Cl 0.20832 0.46555 0.25723 1.00000
Cl5 Cl 0.39421 0.63798 0.75624 1.00000
Cl6 Cl 0.60579 0.36202 0.24376 1.00000
Cl7 Cl 0.11826 0.36202 0.75624 1.00000
Cl8 Cl 0.88174 0.63798 0.24376 1.00000
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