Cs8H3I4Br
Alexandria ALEXAlex-ID: agm004714905 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_20_spg12
Cs5IBr4 CsH CsI
2023-02-04 00:10:52.350511
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004714905).
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 agm004714905
data_agm004714905
_cell_length_a 10.29050
_cell_length_b 10.42200
_cell_length_c 10.29996
_cell_angle_alpha 119.60565
_cell_angle_beta 119.96962
_cell_angle_gamma 90.00000
_cell_volume 786.08286
_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 0.24545 0.71571 0.97155 1.00000
Cs2 Cs 0.24486 0.71496 0.48973 1.00000
Cs3 Cs 0.26194 0.28676 0.52388 1.00000
Cs4 Cs 0.72610 0.71571 0.97155 1.00000
Cs5 Cs 0.27390 0.28429 0.02845 1.00000
Cs6 Cs 0.73806 0.71324 0.47612 1.00000
Cs7 Cs 0.75514 0.28504 0.51027 1.00000
Cs8 Cs 0.75455 0.28429 0.02845 1.00000
H1 H 0.50000 0.50000 0.00000 1.00000
H2 H 0.50000 0.50000 0.50000 1.00000
H3 H 0.00000 0.50000 0.50000 1.00000
I1 I 0.50000 0.00000 0.00000 1.00000
I2 I 0.50000 0.00000 0.50000 1.00000
I3 I 0.00000 0.00000 0.00000 1.00000
I4 I 0.00000 0.00000 0.50000 1.00000
Br1 Br 0.00000 0.50000 0.00000 1.00000
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