Cs3TiClF6
Alexandria ALEXAlex-ID: agm071508901 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D6_159_spg212
Cs2TiF6 CsCl
2024-09-12 04:04:55.205454
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071508901).
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 agm071508901
data_agm071508901
_cell_length_a 13.04283
_cell_length_b 13.04283
_cell_length_c 13.04283
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2218.78817
_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 0.12500 0.70556 0.54444 1.00000
Cs2 Cs 0.37500 0.29444 0.04444 1.00000
Cs3 Cs 0.87500 0.20556 0.95556 1.00000
Cs4 Cs 0.62500 0.79444 0.45556 1.00000
Cs5 Cs 0.54444 0.12500 0.70556 1.00000
Cs6 Cs 0.04444 0.37500 0.29444 1.00000
Cs7 Cs 0.95556 0.87500 0.20556 1.00000
Cs8 Cs 0.45556 0.62500 0.79444 1.00000
Cs9 Cs 0.70556 0.54444 0.12500 1.00000
Cs10 Cs 0.29444 0.04444 0.37500 1.00000
Cs11 Cs 0.20556 0.95556 0.87500 1.00000
Cs12 Cs 0.79444 0.45556 0.62500 1.00000
Ti1 Ti 0.12500 0.12500 0.12500 1.00000
Ti2 Ti 0.37500 0.87500 0.62500 1.00000
Ti3 Ti 0.87500 0.62500 0.37500 1.00000
Ti4 Ti 0.62500 0.37500 0.87500 1.00000
Cl1 Cl 0.62500 0.62500 0.62500 1.00000
Cl2 Cl 0.87500 0.37500 0.12500 1.00000
Cl3 Cl 0.37500 0.12500 0.87500 1.00000
Cl4 Cl 0.12500 0.87500 0.37500 1.00000
F1 F 0.02007 0.60947 0.36725 1.00000
F2 F 0.47993 0.39053 0.86725 1.00000
F3 F 0.97993 0.10947 0.13275 1.00000
F4 F 0.52007 0.89053 0.63275 1.00000
F5 F 0.36725 0.02007 0.60947 1.00000
F6 F 0.86725 0.47993 0.39053 1.00000
F7 F 0.13275 0.97993 0.10947 1.00000
F8 F 0.63275 0.52007 0.89053 1.00000
F9 F 0.60947 0.36725 0.02007 1.00000
F10 F 0.39053 0.86725 0.47993 1.00000
F11 F 0.10947 0.13275 0.97993 1.00000
F12 F 0.89053 0.63275 0.52007 1.00000
F13 F 0.85947 0.77007 0.38275 1.00000
F14 F 0.64053 0.22993 0.88275 1.00000
F15 F 0.35947 0.72993 0.61725 1.00000
F16 F 0.14053 0.27007 0.11725 1.00000
F17 F 0.27007 0.11725 0.14053 1.00000
F18 F 0.72993 0.61725 0.35947 1.00000
F19 F 0.22993 0.88275 0.64053 1.00000
F20 F 0.77007 0.38275 0.85947 1.00000
F21 F 0.61725 0.35947 0.72993 1.00000
F22 F 0.11725 0.14053 0.27007 1.00000
F23 F 0.38275 0.85947 0.77007 1.00000
F24 F 0.88275 0.64053 0.22993 1.00000
