Tl5HgI4
Alexandria ALEXAlex-ID: agm006104584 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_28_spg139
Tl4Hg3 Hg TlI
2023-10-11 02:46:50
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006104584).
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 agm006104584
data_agm006104584
_cell_length_a 4.90991
_cell_length_b 4.90991
_cell_length_c 17.82760
_cell_angle_alpha 97.91508
_cell_angle_beta 97.91508
_cell_angle_gamma 90.00001
_cell_volume 421.54485
_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 0.09518 0.09518 0.19036 1.00000
Tl2 Tl 0.50000 0.50000 0.00000 1.00000
Tl3 Tl 0.90482 0.90482 0.80964 1.00000
Tl4 Tl 0.29836 0.29836 0.59673 1.00000
Tl5 Tl 0.70164 0.70164 0.40327 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
I1 I 0.39766 0.39766 0.79532 1.00000
I2 I 0.80567 0.80567 0.61135 1.00000
I3 I 0.19433 0.19433 0.38865 1.00000
I4 I 0.60234 0.60234 0.20468 1.00000
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