Hg(HS3)2
Alexandria ALEXAlex-ID: agm005677809 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2483_spg14
HgS9 H2S HgS
2023-07-07 09:56:01.995327
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677809).
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 agm005677809
data_agm005677809
_cell_length_a 6.52818
_cell_length_b 15.07944
_cell_length_c 4.84749
_cell_angle_alpha 90.00002
_cell_angle_beta 70.18939
_cell_angle_gamma 90.00005
_cell_volume 448.95144
_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
Hg1 Hg 0.50000 0.50000 0.00000 1.00000
Hg2 Hg 0.00000 0.00000 0.50000 1.00000
H1 H 0.12762 0.44588 0.58391 1.00000
H2 H 0.37238 0.94588 0.91609 1.00000
H3 H 0.62762 0.05412 0.08391 1.00000
H4 H 0.87238 0.55412 0.41609 1.00000
S1 S 0.65632 0.89157 0.15498 1.00000
S2 S 0.88316 0.63500 0.53926 1.00000
S3 S 0.93118 0.86779 0.80184 1.00000
S4 S 0.56882 0.36779 0.69816 1.00000
S5 S 0.61684 0.13500 0.96074 1.00000
S6 S 0.84368 0.39157 0.34502 1.00000
S7 S 0.34368 0.10843 0.84502 1.00000
S8 S 0.11684 0.36500 0.46074 1.00000
S9 S 0.06882 0.13221 0.19816 1.00000
S10 S 0.43118 0.63221 0.30184 1.00000
S11 S 0.38316 0.86500 0.03926 1.00000
S12 S 0.15632 0.60843 0.65498 1.00000
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