Cs3Cu2(I2Br)2
Alexandria ALEXAlex-ID: agm004489846 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3D4_39_spg139
Cs5IBr4 CsI3 Cu3I4 CsI
2022-06-17 21:11:34.037635
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004489846).
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 agm004489846
data_agm004489846
_cell_length_a 5.43104
_cell_length_b 5.43104
_cell_length_c 15.90634
_cell_angle_alpha 99.82965
_cell_angle_beta 99.82965
_cell_angle_gamma 90.00000
_cell_volume 455.29753
_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 0.00000 0.00000 0.00000 1.00000
Cs2 Cs 0.18546 0.18546 0.37092 1.00000
Cs3 Cs 0.81454 0.81454 0.62908 1.00000
Cu1 Cu 0.38779 0.38779 0.77558 1.00000
Cu2 Cu 0.61221 0.61221 0.22442 1.00000
I1 I 0.40923 0.90923 0.81846 1.00000
I2 I 0.90923 0.40923 0.81846 1.00000
I3 I 0.09077 0.59077 0.18154 1.00000
I4 I 0.59077 0.09077 0.18154 1.00000
Br1 Br 0.30584 0.30583 0.61167 1.00000
Br2 Br 0.69416 0.69417 0.38833 1.00000
Get direct link