Tl2H3I4
Alexandria ALEXAlex-ID: agm005664561 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_1032_spg2
H6I I TlI
2023-07-01 08:25:26.544875
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005664561).
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 agm005664561
data_agm005664561
_cell_length_a 12.09165
_cell_length_b 25.37464
_cell_length_c 25.42806
_cell_angle_alpha 11.05328
_cell_angle_beta 27.30455
_cell_angle_gamma 27.29297
_cell_volume 673.84959
_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 0.65115 0.83492 0.50281 1.00000
Tl2 Tl 0.83630 0.53449 0.14048 1.00000
Tl3 Tl 0.34885 0.16508 0.49719 1.00000
Tl4 Tl 0.16370 0.46551 0.85952 1.00000
H1 H 0.91865 0.84988 0.93988 1.00000
H2 H 0.54565 0.07460 0.16491 1.00000
H3 H 0.08135 0.15012 0.06012 1.00000
H4 H 0.45435 0.92540 0.83509 1.00000
H5 H 0.26148 0.33121 0.64693 1.00000
H6 H 0.73852 0.66879 0.35307 1.00000
I1 I 0.34054 0.14861 0.72965 1.00000
I2 I 0.15869 0.23339 0.88385 1.00000
I3 I 0.65946 0.85139 0.27035 1.00000
I4 I 0.84131 0.76661 0.11615 1.00000
I5 I 0.89692 0.97900 0.38250 1.00000
I6 I 0.61702 0.65613 0.97472 1.00000
I7 I 0.10308 0.02100 0.61750 1.00000
I8 I 0.38298 0.34387 0.02528 1.00000
Get direct link