Cs2LiTiCl6
Alexandria ALEXAlex-ID: agm013236972 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_442_spg164
CsLiCl2 Cs3Ti2Cl9 LiCl
2024-12-31 10:19:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013236972).
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 agm013236972
data_agm013236972
_cell_length_a 7.41750
_cell_length_b 7.41750
_cell_length_c 6.16526
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 293.76301
_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 0.33333 0.66667 0.74793 1.00000
Cs2 Cs 0.66667 0.33333 0.25207 1.00000
Li1 Li 0.00000 0.00000 0.00000 1.00000
Ti1 Ti 0.00000 0.00000 0.50000 1.00000
Cl1 Cl 0.15337 0.84663 0.26631 1.00000
Cl2 Cl 0.15337 0.30673 0.26631 1.00000
Cl3 Cl 0.69327 0.84663 0.26631 1.00000
Cl4 Cl 0.84663 0.69327 0.73369 1.00000
Cl5 Cl 0.30673 0.15337 0.73369 1.00000
Cl6 Cl 0.84663 0.15337 0.73369 1.00000
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