TlHg2S9
Alexandria ALEXAlex-ID: agm101985666 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C9_496_spg38
HgS9 Tl2S5 HgS
2025-05-21 11:37:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101985666).
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 agm101985666
data_agm101985666
_cell_length_a 4.91958
_cell_length_b 8.93012
_cell_length_c 10.27744
_cell_angle_alpha 126.20081
_cell_angle_beta 90.47629
_cell_angle_gamma 89.62294
_cell_volume 364.33582
_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 0.15459 0.97146 0.89385 1.00000
Hg1 Hg 0.94735 0.23077 0.63603 1.00000
Hg2 Hg 0.95164 0.71576 0.21725 1.00000
S1 S 0.64822 0.11117 0.77062 1.00000
S2 S 0.90701 0.41491 0.17286 1.00000
S3 S 0.80875 0.53043 0.69055 1.00000
S4 S 0.56135 0.65909 0.88838 1.00000
S5 S 0.78279 0.86025 0.08894 1.00000
S6 S 0.48381 0.87855 0.56651 1.00000
S7 S 0.16378 0.44726 0.34891 1.00000
S8 S 0.29286 0.97670 0.44704 1.00000
S9 S 0.29784 0.20367 0.27905 1.00000
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