Tl2HgS6
Alexandria ALEXAlex-ID: agm005669755 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_3246_spg2
Tl2S5 HgS
2023-07-09 18:32:14.656741
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005669755).
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 agm005669755
data_agm005669755
_cell_length_a 6.20533
_cell_length_b 10.02629
_cell_length_c 6.85334
_cell_angle_alpha 120.69226
_cell_angle_beta 98.58026
_cell_angle_gamma 116.26574
_cell_volume 287.28977
_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 0.36211 0.67101 0.97518 1.00000
Tl2 Tl 0.63789 0.32899 0.02482 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
S1 S 0.94502 0.72624 0.14927 1.00000
S2 S 0.05498 0.27376 0.85073 1.00000
S3 S 0.04661 0.76170 0.67899 1.00000
S4 S 0.76646 0.14569 0.49471 1.00000
S5 S 0.23354 0.85431 0.50529 1.00000
S6 S 0.95339 0.23830 0.32101 1.00000
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