Cs5BaI6
Alexandria ALEXAlex-ID: agm003678221 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_8_spg12
CsBa2I5 Ba CsI
2022-04-09 21:52:51.792308
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003678221).
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 agm003678221
data_agm003678221
_cell_length_a 9.55619
_cell_length_b 9.52837
_cell_length_c 9.48716
_cell_angle_alpha 59.85620
_cell_angle_beta 80.44851
_cell_angle_gamma 70.70497
_cell_volume 705.07010
_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 0.17247 0.65506 1.00000
Cs2 Cs 0.00000 0.33399 0.33203 1.00000
Cs3 Cs 0.50000 0.50000 0.00000 1.00000
Cs4 Cs 1.00000 0.66601 0.66797 1.00000
Cs5 Cs 0.50000 0.82753 0.34494 1.00000
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
I1 I 0.76940 0.07732 0.30409 1.00000
I2 I 0.23060 0.61859 0.30409 1.00000
I3 I 0.23350 0.22440 0.00000 1.00000
I4 I 0.76650 0.77560 1.00000 1.00000
I5 I 0.76940 0.38141 0.69591 1.00000
I6 I 0.23060 0.92268 0.69591 1.00000
Get direct link