HgS4F
Alexandria ALEXAlex-ID: agm005798541 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_2987_spg2
SF4 Hg3(SF)2 HgS9
2023-07-28 12:02:12.838210
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005798541).
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 agm005798541
data_agm005798541
_cell_length_a 6.10774
_cell_length_b 4.72163
_cell_length_c 13.08316
_cell_angle_alpha 88.26909
_cell_angle_beta 79.90528
_cell_angle_gamma 115.65684
_cell_volume 332.43202
_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 0.38483 0.20780 0.78600 1.00000
Hg2 Hg 0.61517 0.79220 0.21400 1.00000
S1 S 0.80787 0.19800 0.94158 1.00000
S2 S 0.54407 0.91615 0.87722 1.00000
S3 S 0.66609 0.95935 0.48791 1.00000
S4 S 0.33391 0.04065 0.51209 1.00000
S5 S 0.10657 0.71243 0.43988 1.00000
S6 S 0.45593 0.08385 0.12278 1.00000
S7 S 0.89343 0.28757 0.56012 1.00000
S8 S 0.19213 0.80200 0.05842 1.00000
F1 F 0.74213 0.50779 0.28030 1.00000
F2 F 0.25787 0.49221 0.71970 1.00000
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