Cs3Sb2Br9
Alexandria ALEXAlex-ID: agm005609979 · Space group: R-3c (#167)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_26_spg167
Cs3Sb2Br9
2023-06-13 22:41:40.774241
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005609979).
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 agm005609979
data_agm005609979
_cell_length_a 10.53358
_cell_length_b 10.53358
_cell_length_c 10.53358
_cell_angle_alpha 81.55887
_cell_angle_beta 81.55886
_cell_angle_gamma 81.55887
_cell_volume 1134.17431
_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 0.41906 0.75000 0.08094 1.00000
Cs2 Cs 0.25000 0.91906 0.58094 1.00000
Cs3 Cs 0.91906 0.58094 0.25000 1.00000
Cs4 Cs 0.08094 0.41906 0.75000 1.00000
Cs5 Cs 0.75000 0.08094 0.41906 1.00000
Cs6 Cs 0.58094 0.25000 0.91906 1.00000
Sb1 Sb 0.15684 0.15684 0.15684 1.00000
Sb2 Sb 0.65684 0.65684 0.65684 1.00000
Sb3 Sb 0.84316 0.84316 0.84316 1.00000
Sb4 Sb 0.34316 0.34316 0.34316 1.00000
Br1 Br 0.74254 0.90761 0.07901 1.00000
Br2 Br 0.09239 0.92099 0.25746 1.00000
Br3 Br 0.25000 0.41958 0.08042 1.00000
Br4 Br 0.59239 0.75746 0.42099 1.00000
Br5 Br 0.58042 0.91958 0.75000 1.00000
Br6 Br 0.91958 0.75000 0.58042 1.00000
Br7 Br 0.24254 0.57901 0.40761 1.00000
Br8 Br 0.57901 0.40761 0.24254 1.00000
Br9 Br 0.92099 0.25746 0.09239 1.00000
Br10 Br 0.07901 0.74254 0.90761 1.00000
Br11 Br 0.42099 0.59239 0.75746 1.00000
Br12 Br 0.41958 0.08042 0.25000 1.00000
Br13 Br 0.75746 0.42099 0.59239 1.00000
Br14 Br 0.08042 0.25000 0.41958 1.00000
Br15 Br 0.40761 0.24254 0.57901 1.00000
Br16 Br 0.75000 0.58042 0.91958 1.00000
Br17 Br 0.90761 0.07901 0.74254 1.00000
Br18 Br 0.25746 0.09239 0.92099 1.00000
