Tl3In8Hg3
Alexandria ALEXAlex-ID: agm005684569 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B3C8_0_spg71
Hg In Tl4Hg3
2023-06-29 12:24:28.274950
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005684569).
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 agm005684569
data_agm005684569
_cell_length_a 5.41590
_cell_length_b 8.80943
_cell_length_c 9.31297
_cell_angle_alpha 75.87052
_cell_angle_beta 73.09605
_cell_angle_gamma 72.09777
_cell_volume 398.66407
_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 0.27301 0.72359 0.73040 1.00000
Tl2 Tl 0.72699 0.27641 0.26960 1.00000
Tl3 Tl 0.00000 0.00000 0.00000 1.00000
In1 In 0.14732 0.12464 0.58072 1.00000
In2 In 0.85268 0.87536 0.41928 1.00000
In3 In 0.86069 0.41704 0.86158 1.00000
In4 In 0.13931 0.58296 0.13842 1.00000
In5 In 0.49909 0.64511 0.35670 1.00000
In6 In 0.50091 0.35489 0.64330 1.00000
In7 In 0.36300 0.01385 0.26014 1.00000
In8 In 0.63700 0.98615 0.73986 1.00000
Hg1 Hg 0.00000 0.50000 0.50000 1.00000
Hg2 Hg 0.63654 0.72253 0.00439 1.00000
Hg3 Hg 0.36346 0.27747 0.99561 1.00000
Get direct link