Hg3Cl2
Alexandria ALEXAlex-ID: agm005508025 · 空间群: Fdd2 (#43)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3_578_spg43
HgCl Hg
2023-03-20 23:32:07.719750
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508025).
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 agm005508025
data_agm005508025
_cell_length_a 12.34219
_cell_length_b 9.26614
_cell_length_c 8.72355
_cell_angle_alpha 86.58430
_cell_angle_beta 48.54156
_cell_angle_gamma 44.87414
_cell_volume 333.60804
_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 0.93916 0.27329 0.50101 1.00000
Hg2 Hg 0.28654 0.50101 0.27329 1.00000
Hg3 Hg 0.97671 0.31084 0.96346 1.00000
Hg4 Hg 0.74899 0.96346 0.31084 1.00000
Hg5 Hg 0.93324 0.06676 0.06676 1.00000
Hg6 Hg 0.18324 0.31676 0.31676 1.00000
Cl1 Cl 0.27631 0.74310 0.41583 1.00000
Cl2 Cl 0.56475 0.41583 0.74310 1.00000
Cl3 Cl 0.50690 0.97369 0.68525 1.00000
Cl4 Cl 0.83417 0.68525 0.97369 1.00000
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