Tl3(HCl)4
Alexandria ALEXAlex-ID: agm005708624 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C4_176_spg71
TlHCl TlHCl2 H3Cl
2023-07-03 13:46:27.098470
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005708624).
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 agm005708624
data_agm005708624
_cell_length_a 9.22765
_cell_length_b 9.22765
_cell_length_c 9.22765
_cell_angle_alpha 156.23936
_cell_angle_beta 122.91559
_cell_angle_gamma 62.70065
_cell_volume 264.01775
_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
Tl1 Tl 0.16870 0.16870 0.00000 1.00000
Tl2 Tl 0.83130 0.83130 0.00000 1.00000
Tl3 Tl 0.50000 0.00000 0.50000 1.00000
H1 H 0.07240 0.39829 0.67411 1.00000
H2 H 0.27582 0.60171 0.67411 1.00000
H3 H 0.92760 0.60171 0.32589 1.00000
H4 H 0.72418 0.39829 0.32589 1.00000
Cl1 Cl 0.69228 0.19228 0.50000 1.00000
Cl2 Cl 0.30772 0.80772 0.50000 1.00000
Cl3 Cl 0.81633 0.50000 0.31633 1.00000
Cl4 Cl 0.18367 0.50000 0.68367 1.00000
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