Si2Hg2S5
Alexandria ALEXAlex-ID: agm009702133 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_1989_spg1
HgS Hg SiS2
2024-04-24 03:56:27.510036
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009702133).
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 agm009702133
data_agm009702133
_cell_length_a 9.62337
_cell_length_b 9.39957
_cell_length_c 7.10257
_cell_angle_alpha 87.00353
_cell_angle_beta 113.26664
_cell_angle_gamma 117.43624
_cell_volume 517.16080
_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
Si1 Si 0.30454 0.78616 0.42988 1.00000
Si2 Si 0.23583 0.44647 0.43480 1.00000
Si3 Si 0.85615 0.19522 0.09310 1.00000
Si4 Si 0.61899 0.83808 0.79308 1.00000
Hg1 Hg 0.45378 0.16870 0.00213 1.00000
Hg2 Hg 0.78267 0.61597 0.14607 1.00000
Hg3 Hg 0.19345 0.07028 0.12010 1.00000
Hg4 Hg 0.62197 0.52510 0.39774 1.00000
S1 S 0.66473 0.94467 0.08573 1.00000
S2 S 0.23897 0.59965 0.19791 1.00000
S3 S 0.12590 0.86647 0.37874 1.00000
S4 S 0.98849 0.28514 0.42685 1.00000
S5 S 0.72289 0.32434 0.93506 1.00000
S6 S 0.33136 0.64745 0.69678 1.00000
S7 S 0.38873 0.33496 0.51179 1.00000
S8 S 0.56919 0.97191 0.54253 1.00000
S9 S 0.77685 0.74061 0.80818 1.00000
S10 S 0.00695 0.20510 0.94342 1.00000
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