Tl2H3I
Alexandria ALEXAlex-ID: agm005697028 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1969_spg15
TlH2I TlH4I Tl
2023-07-10 22:14:26.152258
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697028).
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 agm005697028
data_agm005697028
_cell_length_a 11.66235
_cell_length_b 10.92978
_cell_length_c 9.72375
_cell_angle_alpha 61.97591
_cell_angle_beta 53.15267
_cell_angle_gamma 38.41943
_cell_volume 616.35414
_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 0.92696 0.50000 0.14608 1.00000
Tl2 Tl 0.15309 1.00000 0.69382 1.00000
Tl3 Tl 0.82304 1.00000 0.35392 1.00000
Tl4 Tl 0.59691 0.50000 0.80618 1.00000
Tl5 Tl 0.37449 1.00000 0.25103 1.00000
Tl6 Tl 0.60117 0.00000 0.79767 1.00000
Tl7 Tl 0.37551 0.50000 0.24897 1.00000
Tl8 Tl 0.14883 0.50000 0.70233 1.00000
H1 H 0.42070 0.81233 0.04375 1.00000
H2 H 0.31664 0.90947 0.04517 1.00000
H3 H 0.63819 0.09053 0.04517 1.00000
H4 H 0.53555 0.18767 0.04375 1.00000
H5 H 0.32930 0.68767 0.45625 1.00000
H6 H 0.43336 0.59053 0.45483 1.00000
H7 H 0.11181 0.40947 0.45483 1.00000
H8 H 0.43291 0.31980 0.47301 1.00000
H9 H 0.65593 0.81980 0.02699 1.00000
H10 H 0.31709 0.18020 0.02699 1.00000
H11 H 0.09407 0.68020 0.47301 1.00000
H12 H 0.21445 0.31233 0.45625 1.00000
I1 I 0.63724 0.80129 0.51993 1.00000
I2 I 0.11276 0.69871 0.98007 1.00000
I3 I 0.84283 0.19871 0.51993 1.00000
I4 I 0.90717 0.30129 0.98007 1.00000
