Tl2HI2
Alexandria ALEXAlex-ID: agm005952002 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_2384_spg12
TlH2I TlI
2023-07-10 03:05:23.577311
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005952002).
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 agm005952002
data_agm005952002
_cell_length_a 6.79715
_cell_length_b 6.79715
_cell_length_c 8.36247
_cell_angle_alpha 93.50602
_cell_angle_beta 93.50598
_cell_angle_gamma 73.60084
_cell_volume 369.55616
_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 0.13976 0.62644 0.26245 1.00000
Tl2 Tl 0.86024 0.37356 0.73755 1.00000
Tl3 Tl 0.62644 0.13976 0.26245 1.00000
Tl4 Tl 0.37356 0.86024 0.73755 1.00000
H1 H 0.95388 0.04612 0.00000 1.00000
H2 H 0.04612 0.95388 1.00000 1.00000
I1 I 0.83503 0.83503 0.59754 1.00000
I2 I 0.32639 0.32639 0.90188 1.00000
I3 I 0.67361 0.67361 0.09812 1.00000
I4 I 0.16497 0.16497 0.40246 1.00000
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