TlIn2HCl4
Alexandria ALEXAlex-ID: agm004869967 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_272_spg15
Tl3InCl6 InH2Cl In7Cl9
2022-07-14 08:53:13.684929
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004869967).
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 agm004869967
data_agm004869967
_cell_length_a 9.04554
_cell_length_b 9.04554
_cell_length_c 9.22230
_cell_angle_alpha 120.64779
_cell_angle_beta 120.64788
_cell_angle_gamma 89.60296
_cell_volume 524.88029
_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 0.00000 0.50000 0.00001 1.00000
Tl2 Tl 1.00000 0.50000 0.49999 1.00000
In1 In 0.50000 0.00000 0.00000 1.00000
In2 In 0.50000 0.00000 0.50000 1.00000
In3 In 0.00000 0.00000 0.50000 1.00000
In4 In 0.50000 0.50000 1.00000 1.00000
H1 H 0.50000 0.50000 0.50000 1.00000
H2 H 0.99999 0.00000 1.00000 1.00000
Cl1 Cl 0.28099 0.72337 0.00218 1.00000
Cl2 Cl 0.77662 0.21901 0.49782 1.00000
Cl3 Cl 0.22338 0.78098 0.50218 1.00000
Cl4 Cl 0.71902 0.27663 0.99782 1.00000
Cl5 Cl 0.74944 0.75059 0.06441 1.00000
Cl6 Cl 0.74941 0.75056 0.43560 1.00000
Cl7 Cl 0.25059 0.24945 0.56441 1.00000
Cl8 Cl 0.25056 0.24941 0.93560 1.00000
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