Hg(S3O)2
Alexandria ALEXAlex-ID: agm005669208 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_3107_spg15
HgS HgS9 SO2
2023-07-14 07:40:31.701446
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005669208).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005669208
data_agm005669208
_cell_length_a 19.80439
_cell_length_b 12.06705
_cell_length_c 19.80440
_cell_angle_alpha 28.68706
_cell_angle_beta 55.45539
_cell_angle_gamma 28.68706
_cell_volume 520.13917
_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 0.88189 0.75000 0.11811 1.00000
Hg2 Hg 0.11811 0.25000 0.88189 1.00000
S1 S 0.50608 0.40524 0.68000 1.00000
S2 S 0.32000 0.09476 0.49392 1.00000
S3 S 0.49392 0.59476 0.32000 1.00000
S4 S 0.68000 0.90524 0.50608 1.00000
S5 S 0.28731 0.33010 0.81195 1.00000
S6 S 0.18805 0.16990 0.71269 1.00000
S7 S 0.71269 0.66990 0.18805 1.00000
S8 S 0.81195 0.83010 0.28731 1.00000
S9 S 0.08080 0.19124 0.82155 1.00000
S10 S 0.17845 0.30876 0.91920 1.00000
S11 S 0.91920 0.80876 0.17845 1.00000
S12 S 0.82155 0.69124 0.08080 1.00000
O1 O 0.35869 0.80298 0.33626 1.00000
O2 O 0.66374 0.69702 0.64131 1.00000
O3 O 0.64131 0.19702 0.66374 1.00000
O4 O 0.33626 0.30298 0.35869 1.00000
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