Cs3Tl2(ICl2)2
Alexandria ALEXAlex-ID: agm004490771 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3D4_0_spg139
CsICl TlI TlCl CsCl
2022-06-17 20:26:08.183712
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004490771).
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 agm004490771
data_agm004490771
_cell_length_a 5.80188
_cell_length_b 5.80188
_cell_length_c 14.98873
_cell_angle_alpha 101.15953
_cell_angle_beta 101.15953
_cell_angle_gamma 90.00000
_cell_volume 485.28114
_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 0.00000 0.00000 0.00000 1.00000
Cs2 Cs 0.16546 0.16546 0.33092 1.00000
Cs3 Cs 0.83454 0.83454 0.66908 1.00000
Tl1 Tl 0.41104 0.41104 0.82208 1.00000
Tl2 Tl 0.58896 0.58896 0.17792 1.00000
I1 I 0.30278 0.30278 0.60556 1.00000
I2 I 0.69722 0.69722 0.39444 1.00000
Cl1 Cl 0.42274 0.92274 0.84548 1.00000
Cl2 Cl 0.92274 0.42274 0.84548 1.00000
Cl3 Cl 0.07726 0.57726 0.15452 1.00000
Cl4 Cl 0.57726 0.07726 0.15452 1.00000
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