Cs2ReI5Br
Alexandria ALEXAlex-ID: agm005167797 · Space group: I4mm (#107)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_4_spg107
CsI3 Cs2ReBr6 Re
2023-01-23 23:26:21.878757
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005167797).
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 agm005167797
data_agm005167797
_cell_length_a 8.26404
_cell_length_b 8.26404
_cell_length_c 8.26404
_cell_angle_alpha 90.09861
_cell_angle_beta 119.94308
_cell_angle_gamma 119.94308
_cell_volume 399.42464
_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
Cs1 Cs 0.50000 0.24850 0.74850 1.00000
Cs2 Cs 0.50000 0.74850 0.24850 1.00000
Re1 Re 1.00000 0.99794 0.99794 1.00000
I1 I 0.47085 0.23356 0.23356 1.00000
I2 I 0.52915 0.76270 0.76270 1.00000
I3 I 0.00000 0.76270 0.23356 1.00000
I4 I 0.00000 0.23356 0.76270 1.00000
I5 I 1.00000 0.23276 0.23276 1.00000
Br1 Br 0.00000 0.77982 0.77982 1.00000
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