CsTiI5
Alexandria ALEXAlex-ID: agm005752552 · Space group: Imm2 (#44)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_335_spg44
Cs2TiI6 TiI4
2023-07-15 08:11:45.027636
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752552).
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 agm005752552
data_agm005752552
_cell_length_a 7.36885
_cell_length_b 8.44890
_cell_length_c 8.44890
_cell_angle_alpha 67.51096
_cell_angle_beta 64.14581
_cell_angle_gamma 64.14581
_cell_volume 413.79710
_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 0.08772 0.00000 0.00000 1.00000
Ti1 Ti 0.57558 0.50000 0.50000 1.00000
I1 I 0.58960 0.30710 0.30710 1.00000
I2 I 0.92974 0.50000 0.50000 1.00000
I3 I 0.20380 0.69290 0.69290 1.00000
I4 I 0.57213 0.20709 0.79291 1.00000
I5 I 0.57213 0.79291 0.20709 1.00000
