Hg3S13
Alexandria ALEXAlex-ID: agm007809403 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B13_93_spg1
HgS HgS9
2025-04-02 18:38:43.002774
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007809403).
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
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# CIF generated by HEAS from Alexandria entry agm007809403
data_agm007809403
_cell_length_a 4.47232
_cell_length_b 6.65037
_cell_length_c 18.85165
_cell_angle_alpha 92.22144
_cell_angle_beta 106.38936
_cell_angle_gamma 109.33004
_cell_volume 502.15157
_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 0.25853 0.05764 0.24670 1.00000
Hg2 Hg 0.33984 0.81261 0.02712 1.00000
Hg3 Hg 0.98868 0.13609 0.77934 1.00000
S1 S 0.41236 0.76488 0.20546 1.00000
S2 S 0.99659 0.48842 0.18169 1.00000
S3 S 0.03614 0.33027 0.27373 1.00000
S4 S 0.49830 0.52748 0.98470 1.00000
S5 S 0.13216 0.08940 0.05586 1.00000
S6 S 0.08743 0.25256 0.96421 1.00000
S7 S 0.28931 0.89020 0.80839 1.00000
S8 S 0.06657 0.64667 0.71859 1.00000
S9 S 0.72076 0.39639 0.74472 1.00000
S10 S 0.58190 0.74226 0.54736 1.00000
S11 S 0.56471 0.80691 0.43651 1.00000
S12 S 0.52523 0.97982 0.59551 1.00000
S13 S 0.50149 0.07840 0.43010 1.00000
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