Hg(SCl)3
Alexandria ALEXAlex-ID: agm005876088 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_913_spg166
HgS9 HgCl2 SCl
2023-08-09 12:32:44.590974
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005876088).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005876088
data_agm005876088
_cell_length_a 7.90383
_cell_length_b 7.90383
_cell_length_c 7.90383
_cell_angle_alpha 59.41861
_cell_angle_beta 59.41861
_cell_angle_gamma 59.41861
_cell_volume 344.51938
_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 0.66936 0.66936 0.66936 1.00000
Hg2 Hg 0.33064 0.33064 0.33064 1.00000
S1 S 0.16834 0.16972 0.90392 1.00000
S2 S 0.16972 0.90392 0.16834 1.00000
S3 S 0.90392 0.16834 0.16972 1.00000
S4 S 0.09608 0.83166 0.83028 1.00000
S5 S 0.83028 0.09608 0.83166 1.00000
S6 S 0.83166 0.83028 0.09608 1.00000
Cl1 Cl 0.91875 0.41124 0.41375 1.00000
Cl2 Cl 0.41375 0.91875 0.41124 1.00000
Cl3 Cl 0.41124 0.41375 0.91875 1.00000
Cl4 Cl 0.58876 0.58625 0.08125 1.00000
Cl5 Cl 0.58625 0.08125 0.58876 1.00000
Cl6 Cl 0.08125 0.58876 0.58625 1.00000
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