Rb2TiSCl6
Alexandria ALEXAlex-ID: agm004483191 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_379_spg139
TiCl4 Rb2TiCl6 S8Cl RbS13
2017-09-01 05:47:44
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004483191).
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 agm004483191
data_agm004483191
_cell_length_a 8.19422
_cell_length_b 8.19422
_cell_length_c 7.36527
_cell_angle_alpha 56.20147
_cell_angle_beta 56.20147
_cell_angle_gamma 90.00000
_cell_volume 305.30422
_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
S1 S 0.50000 0.50000 0.00000 1.00000
Cl1 Cl 0.25415 0.25415 0.49171 1.00000
Cl2 Cl 0.74585 0.74585 0.50829 1.00000
Cl3 Cl 0.20613 0.20613 0.00000 1.00000
Cl4 Cl 0.79387 0.79387 0.00000 1.00000
Cl5 Cl 0.79387 0.20613 0.00000 1.00000
Cl6 Cl 0.20613 0.79387 0.00000 1.00000
Rb1 Rb 0.75000 0.25000 0.50000 1.00000
Rb2 Rb 0.25000 0.75000 0.50000 1.00000
Ti1 Ti 0.00000 0.00000 0.00000 1.00000
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