Rb2Zn2HgCl6
Alexandria ALEXAlex-ID: agm004576191 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D6_293_spg2
RbZnCl3 Hg
2022-06-23 14:30:09.560359
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004576191).
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
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# CIF generated by HEAS from Alexandria entry agm004576191
data_agm004576191
_cell_length_a 8.51596
_cell_length_b 9.36568
_cell_length_c 9.32431
_cell_angle_alpha 112.36033
_cell_angle_beta 93.57657
_cell_angle_gamma 45.71501
_cell_volume 468.58142
_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
Rb1 Rb 0.87052 0.33962 0.78402 1.00000
Rb2 Rb 0.12948 0.66038 0.21598 1.00000
Zn1 Zn 0.01867 0.82915 0.83450 1.00000
Zn2 Zn 0.98133 0.17085 0.16550 1.00000
Hg1 Hg 0.50000 0.00000 0.50000 1.00000
Cl1 Cl 0.29054 0.77665 0.97308 1.00000
Cl2 Cl 0.03063 0.35920 0.12840 1.00000
Cl3 Cl 0.09785 0.81416 0.60370 1.00000
Cl4 Cl 0.96937 0.64080 0.87160 1.00000
Cl5 Cl 0.90215 0.18584 0.39630 1.00000
Cl6 Cl 0.70946 0.22335 0.02692 1.00000
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