K2Si2Hg3S8
Alexandria ALEXAlex-ID: agm009182907 · Space group: Aea2 (#41)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3D8_12_spg41
K2Si2Hg3S8
2024-12-06 07:01:00
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009182907).
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 agm009182907
data_agm009182907
_cell_length_a 6.45626
_cell_length_b 6.45626
_cell_length_c 19.43100
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 97.16288
_cell_volume 803.62593
_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
K1 K 0.84580 0.45380 0.11445 1.00000
K2 K 0.45380 0.84580 0.88555 1.00000
K3 K 0.34580 0.95380 0.38555 1.00000
K4 K 0.95380 0.34580 0.61445 1.00000
Si1 Si 0.37000 0.95528 0.13703 1.00000
Si2 Si 0.95528 0.37000 0.86297 1.00000
Si3 Si 0.87000 0.45528 0.36297 1.00000
Si4 Si 0.45528 0.87000 0.63703 1.00000
Hg1 Hg 0.30230 0.39860 0.24570 1.00000
Hg2 Hg 0.39860 0.30230 0.75430 1.00000
Hg3 Hg 0.80230 0.89860 0.25430 1.00000
Hg4 Hg 0.89860 0.80230 0.74570 1.00000
Hg5 Hg 0.02381 0.02381 0.00000 1.00000
Hg6 Hg 0.52381 0.52381 0.50000 1.00000
S1 S 0.19650 0.41360 0.36783 1.00000
S2 S 0.41360 0.19650 0.63217 1.00000
S3 S 0.69650 0.91360 0.13217 1.00000
S4 S 0.91360 0.69650 0.86783 1.00000
S5 S 0.32126 0.27782 0.12553 1.00000
S6 S 0.27782 0.32126 0.87447 1.00000
S7 S 0.82126 0.77782 0.37447 1.00000
S8 S 0.77782 0.82126 0.62553 1.00000
S9 S 0.25424 0.79438 0.04333 1.00000
S10 S 0.79438 0.25424 0.95667 1.00000
S11 S 0.75424 0.29438 0.45667 1.00000
S12 S 0.29438 0.75424 0.54333 1.00000
S13 S 0.22998 0.82017 0.22677 1.00000
S14 S 0.82017 0.22998 0.77323 1.00000
S15 S 0.32017 0.72998 0.72677 1.00000
S16 S 0.72998 0.32017 0.27323 1.00000
