Tl2H6I
Alexandria ALEXAlex-ID: agm005753965 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2528_spg12
TlH4I TlH3 Tl
2023-07-07 08:43:52.146839
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753965).
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 agm005753965
data_agm005753965
_cell_length_a 5.59264
_cell_length_b 8.88688
_cell_length_c 8.97721
_cell_angle_alpha 154.10605
_cell_angle_beta 89.99999
_cell_angle_gamma 108.34014
_cell_volume 135.11422
_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 0.67158 0.34317 0.98901 1.00000
Tl2 Tl 0.32842 0.65683 0.01099 1.00000
H1 H 0.67735 0.81407 0.99107 1.00000
H2 H 0.32265 0.18593 0.00893 1.00000
H3 H 0.86328 0.18593 0.00893 1.00000
H4 H 0.25101 0.00000 0.50000 1.00000
H5 H 0.74899 0.00000 0.50000 1.00000
H6 H 0.13672 0.81407 0.99107 1.00000
I1 I 0.00000 0.00000 0.00000 1.00000
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