Tl2In5Hg12
Alexandria ALEXAlex-ID: agm003371349 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C12_102_spg12
Hg In Tl4Hg3
2022-02-07 01:25:00.666750
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003371349).
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 agm003371349
data_agm003371349
_cell_length_a 8.58866
_cell_length_b 9.16803
_cell_length_c 7.74017
_cell_angle_alpha 83.28597
_cell_angle_beta 90.00000
_cell_angle_gamma 117.93066
_cell_volume 533.73943
_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 0.76151 1.00000 1.00000 1.00000
Tl2 Tl 0.23849 0.00000 0.00000 1.00000
In1 In 0.23204 0.46409 0.48602 1.00000
In2 In 0.34591 0.69182 0.09452 1.00000
In3 In 0.00000 0.00000 0.50000 1.00000
In4 In 0.65409 0.30818 0.90548 1.00000
In5 In 0.76796 0.53591 0.51398 1.00000
Hg1 Hg 0.12586 0.25171 0.13824 1.00000
Hg2 Hg 0.07136 0.53933 0.80268 1.00000
Hg3 Hg 0.46798 0.53933 0.80268 1.00000
Hg4 Hg 0.16858 0.79024 0.40281 1.00000
Hg5 Hg 0.62167 0.79024 0.40281 1.00000
Hg6 Hg 0.44544 0.89087 0.70326 1.00000
Hg7 Hg 0.55456 0.10913 0.29674 1.00000
Hg8 Hg 0.83142 0.20976 0.59719 1.00000
Hg9 Hg 0.37833 0.20976 0.59719 1.00000
Hg10 Hg 0.92864 0.46067 0.19732 1.00000
Hg11 Hg 0.53202 0.46067 0.19732 1.00000
Hg12 Hg 0.87414 0.74829 0.86176 1.00000
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