Hg(S3Cl)2
Alexandria ALEXAlex-ID: agm005674068 · 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_3224_spg15
HgS9 HgCl2 SCl
2023-07-09 19:05:09.581365
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005674068).
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 agm005674068
data_agm005674068
_cell_length_a 13.18114
_cell_length_b 8.87170
_cell_length_c 13.18113
_cell_angle_alpha 41.73429
_cell_angle_beta 65.46719
_cell_angle_gamma 41.73426
_cell_volume 647.18656
_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 0.88140 0.75000 0.11860 1.00000
Hg2 Hg 0.11860 0.25000 0.88140 1.00000
S1 S 0.38520 0.53734 0.72918 1.00000
S2 S 0.27082 0.96266 0.61481 1.00000
S3 S 0.61480 0.46266 0.27082 1.00000
S4 S 0.72918 0.03734 0.38519 1.00000
S5 S 0.91246 0.07016 0.55475 1.00000
S6 S 0.44525 0.42984 0.08754 1.00000
S7 S 0.08754 0.92984 0.44525 1.00000
S8 S 0.55475 0.57016 0.91246 1.00000
S9 S 0.21390 0.81296 0.94878 1.00000
S10 S 0.05122 0.68704 0.78610 1.00000
S11 S 0.78610 0.18704 0.05122 1.00000
S12 S 0.94878 0.31296 0.21390 1.00000
Cl1 Cl 0.36056 0.76905 0.22357 1.00000
Cl2 Cl 0.77643 0.73095 0.63944 1.00000
Cl3 Cl 0.63944 0.23095 0.77643 1.00000
Cl4 Cl 0.22357 0.26905 0.36056 1.00000
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