Rb2Ti6PbCl18
Alexandria ALEXAlex-ID: agm020632501 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6D18_9_spg148
RbTi4Cl11 TiCl3 Rb3Ti2Cl9 Pb
2024-12-05 01:05:59
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020632501).
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 agm020632501
data_agm020632501
_cell_length_a 10.37511
_cell_length_b 10.37511
_cell_length_c 10.37511
_cell_angle_alpha 55.14321
_cell_angle_beta 55.14321
_cell_angle_gamma 55.14321
_cell_volume 700.51611
_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 0.72134 0.72134 0.72134 1.00000
Rb2 Rb 0.27866 0.27866 0.27866 1.00000
Ti1 Ti 0.34069 0.58224 0.71902 1.00000
Ti2 Ti 0.71902 0.34069 0.58224 1.00000
Ti3 Ti 0.58224 0.71902 0.34069 1.00000
Ti4 Ti 0.28098 0.65931 0.41776 1.00000
Ti5 Ti 0.65931 0.41776 0.28098 1.00000
Ti6 Ti 0.41776 0.28098 0.65931 1.00000
Pb1 Pb 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.35280 0.90575 0.24135 1.00000
Cl2 Cl 0.42281 0.82253 0.56810 1.00000
Cl3 Cl 0.09425 0.75865 0.64720 1.00000
Cl4 Cl 0.64720 0.09425 0.75865 1.00000
Cl5 Cl 0.17256 0.66890 0.96917 1.00000
Cl6 Cl 0.90575 0.24135 0.35280 1.00000
Cl7 Cl 0.17747 0.43190 0.57719 1.00000
Cl8 Cl 0.75865 0.64720 0.09425 1.00000
Cl9 Cl 0.43190 0.57719 0.17747 1.00000
Cl10 Cl 0.33110 0.03083 0.82744 1.00000
Cl11 Cl 0.82253 0.56810 0.42281 1.00000
Cl12 Cl 0.24135 0.35280 0.90575 1.00000
Cl13 Cl 0.66890 0.96917 0.17256 1.00000
Cl14 Cl 0.57719 0.17747 0.43190 1.00000
Cl15 Cl 0.03083 0.82744 0.33110 1.00000
Cl16 Cl 0.56810 0.42281 0.82253 1.00000
Cl17 Cl 0.96917 0.17256 0.66890 1.00000
Cl18 Cl 0.82744 0.33110 0.03083 1.00000
