Cs3Ti2Cl9
Alexandria ALEXAlex-ID: agm005608844 · Space group: R-3c (#167)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_26_spg167
Cs3Ti2Cl9
2023-06-14 00:12:04.854502
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005608844).
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 agm005608844
data_agm005608844
_cell_length_a 9.68764
_cell_length_b 9.68764
_cell_length_c 9.68763
_cell_angle_alpha 82.87676
_cell_angle_beta 82.87676
_cell_angle_gamma 82.87674
_cell_volume 889.74220
_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 0.40667 0.75000 0.09333 1.00000
Cs2 Cs 0.25000 0.90667 0.59333 1.00000
Cs3 Cs 0.90667 0.59333 0.25000 1.00000
Cs4 Cs 0.09333 0.40667 0.75000 1.00000
Cs5 Cs 0.75000 0.09333 0.40667 1.00000
Cs6 Cs 0.59333 0.25000 0.90667 1.00000
Ti1 Ti 0.16660 0.16660 0.16660 1.00000
Ti2 Ti 0.66660 0.66660 0.66660 1.00000
Ti3 Ti 0.83340 0.83340 0.83340 1.00000
Ti4 Ti 0.33340 0.33340 0.33340 1.00000
Cl1 Cl 0.74075 0.90188 0.05622 1.00000
Cl2 Cl 0.09812 0.94378 0.25925 1.00000
Cl3 Cl 0.25000 0.40309 0.09691 1.00000
Cl4 Cl 0.59812 0.75925 0.44378 1.00000
Cl5 Cl 0.59691 0.90309 0.75000 1.00000
Cl6 Cl 0.90309 0.75000 0.59691 1.00000
Cl7 Cl 0.24075 0.55622 0.40188 1.00000
Cl8 Cl 0.55622 0.40188 0.24075 1.00000
Cl9 Cl 0.94378 0.25925 0.09812 1.00000
Cl10 Cl 0.05622 0.74075 0.90188 1.00000
Cl11 Cl 0.44378 0.59812 0.75925 1.00000
Cl12 Cl 0.40309 0.09691 0.25000 1.00000
Cl13 Cl 0.75925 0.44378 0.59812 1.00000
Cl14 Cl 0.09691 0.25000 0.40309 1.00000
Cl15 Cl 0.40188 0.24075 0.55622 1.00000
Cl16 Cl 0.75000 0.59691 0.90309 1.00000
Cl17 Cl 0.90188 0.05622 0.74075 1.00000
Cl18 Cl 0.25925 0.09812 0.94378 1.00000
