Cs3TiF8
Alexandria ALEXAlex-ID: agm005976868 · Space group: I-42m (#121)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C8_331_spg121
Cs3TiF7 CsF3 Cs2TiF6
2023-09-08 01:53:14.768656
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005976868).
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
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# CIF generated by HEAS from Alexandria entry agm005976868
data_agm005976868
_cell_length_a 7.12805
_cell_length_b 6.90701
_cell_length_c 7.12805
_cell_angle_alpha 58.93558
_cell_angle_beta 89.99998
_cell_angle_gamma 121.06442
_cell_volume 239.94704
_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 0.75000 0.50000 0.75000 1.00000
Cs2 Cs 0.25000 0.50000 0.25000 1.00000
Cs3 Cs 0.50000 0.00000 0.50000 1.00000
Ti1 Ti 0.00000 0.00000 0.00000 1.00000
F1 F 0.29738 0.37081 0.92657 1.00000
F2 F 0.07343 0.37081 0.70262 1.00000
F3 F 0.70262 0.62919 0.29738 1.00000
F4 F 0.92657 0.62919 0.07343 1.00000
F5 F 0.76080 0.89972 0.86108 1.00000
F6 F 0.13892 0.89972 0.23920 1.00000
F7 F 0.23920 0.10028 0.76080 1.00000
F8 F 0.86108 0.10028 0.13892 1.00000
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