Cs2Rb3TlCl6
Alexandria ALEXAlex-ID: agm040892999 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_1_spg12
Rb3TlCl4 CsCl
2024-11-01 16:58:25.202311
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040892999).
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 agm040892999
data_agm040892999
_cell_length_a 8.32214
_cell_length_b 8.32214
_cell_length_c 8.32402
_cell_angle_alpha 80.41163
_cell_angle_beta 80.41163
_cell_angle_gamma 119.99980
_cell_volume 470.75045
_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 0.66686 0.33314 0.00000 1.00000
Cs2 Cs 0.33314 0.66686 0.00000 1.00000
Rb1 Rb 0.83386 0.16614 0.50000 1.00000
Rb2 Rb 0.16614 0.83386 0.50000 1.00000
Rb3 Rb 0.50000 0.50000 0.50000 1.00000
Tl1 Tl 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.59305 0.91367 0.25855 1.00000
Cl2 Cl 0.76524 0.76524 0.74516 1.00000
Cl3 Cl 0.40695 0.08633 0.74145 1.00000
Cl4 Cl 0.91367 0.59305 0.25855 1.00000
Cl5 Cl 0.23476 0.23476 0.25484 1.00000
Cl6 Cl 0.08633 0.40695 0.74145 1.00000
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