CuHg2F3
Alexandria ALEXAlex-ID: agm005695753 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1019_spg65
Cu7F12 HgF Cu
2023-08-17 20:18:58.807142
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005695753).
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 agm005695753
data_agm005695753
_cell_length_a 4.03612
_cell_length_b 6.31906
_cell_length_c 9.88558
_cell_angle_alpha 125.59009
_cell_angle_beta 101.77927
_cell_angle_gamma 89.99999
_cell_volume 198.46427
_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
Cu1 Cu 0.99992 0.25000 1.00000 1.00000
Cu2 Cu 0.00008 0.75000 0.00000 1.00000
Hg1 Hg 0.31771 0.33410 0.63477 1.00000
Hg2 Hg 0.31706 0.83410 0.63477 1.00000
Hg3 Hg 0.68294 0.16590 0.36523 1.00000
Hg4 Hg 0.68229 0.66590 0.36523 1.00000
F1 F 0.50011 0.75000 0.00000 1.00000
F2 F 0.49989 0.25000 1.00000 1.00000
F3 F 0.90777 0.87259 0.81581 1.00000
F4 F 0.09197 0.62741 0.18419 1.00000
F5 F 0.90803 0.37259 0.81581 1.00000
F6 F 0.09223 0.12741 0.18419 1.00000
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