Rb8Ti6FeCl20
Alexandria ALEXAlex-ID: agm021453340 · Space group: Fm-3m (#225)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8D20_0_spg225
Rb3Ti2Cl9 TiCl TiFe RbCl
2024-12-20 23:55:47
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021453340).
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 agm021453340
data_agm021453340
_cell_length_a 11.39052
_cell_length_b 11.39052
_cell_length_c 11.39052
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 1044.99924
_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
Rb1 Rb 0.86011 0.86011 0.86011 1.00000
Rb2 Rb 0.13989 0.13989 0.13989 1.00000
Rb3 Rb 0.41966 0.86011 0.86011 1.00000
Rb4 Rb 0.86011 0.86011 0.41966 1.00000
Rb5 Rb 0.58034 0.13989 0.13989 1.00000
Rb6 Rb 0.13989 0.13989 0.58034 1.00000
Rb7 Rb 0.86011 0.41966 0.86011 1.00000
Rb8 Rb 0.13989 0.58034 0.13989 1.00000
Ti1 Ti 0.64253 0.35747 0.64253 1.00000
Ti2 Ti 0.35747 0.64253 0.35747 1.00000
Ti3 Ti 0.64253 0.64253 0.35747 1.00000
Ti4 Ti 0.35747 0.35747 0.64253 1.00000
Ti5 Ti 0.35747 0.64253 0.64253 1.00000
Ti6 Ti 0.64253 0.35747 0.35747 1.00000
Fe1 Fe 0.50000 0.50000 0.50000 1.00000
Cl1 Cl 0.50000 0.80821 0.50000 1.00000
Cl2 Cl 0.50000 0.19179 0.50000 1.00000
Cl3 Cl 0.19179 0.50000 0.80821 1.00000
Cl4 Cl 0.80821 0.50000 0.19179 1.00000
Cl5 Cl 0.50000 0.50000 0.80821 1.00000
Cl6 Cl 0.80821 0.19179 0.50000 1.00000
Cl7 Cl 0.50000 0.50000 0.19179 1.00000
Cl8 Cl 0.19179 0.80821 0.50000 1.00000
Cl9 Cl 0.80821 0.50000 0.50000 1.00000
Cl10 Cl 0.19179 0.50000 0.50000 1.00000
Cl11 Cl 0.50000 0.19179 0.80821 1.00000
Cl12 Cl 0.50000 0.80821 0.19179 1.00000
Cl13 Cl 0.80423 0.19577 0.80423 1.00000
Cl14 Cl 0.19577 0.80423 0.19577 1.00000
Cl15 Cl 0.80423 0.80423 0.19577 1.00000
Cl16 Cl 0.19577 0.19577 0.80423 1.00000
Cl17 Cl 0.19577 0.80423 0.80423 1.00000
Cl18 Cl 0.80423 0.19577 0.19577 1.00000
Cl19 Cl 0.75000 0.75000 0.75000 1.00000
Cl20 Cl 0.25000 0.25000 0.25000 1.00000
