Cs8I3Cl4
Alexandria ALEXAlex-ID: agm005703306 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C8_5_spg12
CsI Cs CsCl
2023-06-29 18:03:52.459926
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005703306).
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 agm005703306
data_agm005703306
_cell_length_a 10.55608
_cell_length_b 10.58698
_cell_length_c 10.58698
_cell_angle_alpha 90.05814
_cell_angle_beta 119.82013
_cell_angle_gamma 119.82013
_cell_volume 840.73762
_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 0.47924 0.22951 0.22951 1.00000
Cs2 Cs 0.00000 0.75888 0.24112 1.00000
Cs3 Cs 0.98406 0.23683 0.23683 1.00000
Cs4 Cs 0.50000 0.75916 0.24084 1.00000
Cs5 Cs 0.50000 0.24084 0.75916 1.00000
Cs6 Cs 0.01594 0.76317 0.76317 1.00000
Cs7 Cs 1.00000 0.24112 0.75888 1.00000
Cs8 Cs 0.52076 0.77049 0.77049 1.00000
I1 I 0.50000 0.50000 0.00000 1.00000
I2 I 0.50000 0.00000 0.50000 1.00000
I3 I 0.50000 0.50000 0.50000 1.00000
Cl1 Cl 0.50000 0.00000 0.00000 1.00000
Cl2 Cl 0.00000 0.50000 0.00000 1.00000
Cl3 Cl 0.00000 0.00000 0.00000 1.00000
Cl4 Cl 0.00000 0.00000 0.50000 1.00000
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