Rb3Tl2Cl3F2
Alexandria ALEXAlex-ID: agm004487705 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3D3_0_spg139
Rb3TlCl4 Rb3TlF4 TlF
2022-06-17 13:12:00.025792
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004487705).
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 agm004487705
data_agm004487705
_cell_length_a 4.64220
_cell_length_b 4.64220
_cell_length_c 17.30068
_cell_angle_alpha 97.71019
_cell_angle_beta 97.71019
_cell_angle_gamma 90.00000
_cell_volume 366.05823
_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 0.59841 0.59841 0.19682 1.00000
Rb2 Rb 0.40159 0.40159 0.80318 1.00000
Rb3 Rb 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.78621 0.78621 0.57241 1.00000
Tl2 Tl 0.21379 0.21379 0.42759 1.00000
Cl1 Cl 0.90168 0.90168 0.80336 1.00000
Cl2 Cl 0.50000 0.50000 0.00000 1.00000
Cl3 Cl 0.09832 0.09832 0.19664 1.00000
F1 F 0.75000 0.25000 0.50000 1.00000
F2 F 0.25000 0.75000 0.50000 1.00000
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