Hg3H2F4
Alexandria ALEXAlex-ID: agm005652148 · 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
A2B3C4_919_spg15
Hg HF HgF
2023-06-27 07:03:07.791795
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652148).
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 agm005652148
data_agm005652148
_cell_length_a 17.74806
_cell_length_b 9.86139
_cell_length_c 9.86138
_cell_angle_alpha 35.40942
_cell_angle_beta 154.35606
_cell_angle_gamma 154.35614
_cell_volume 323.23677
_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 0.12927 0.19433 0.22705 1.00000
Hg2 Hg 0.37073 0.77295 0.80567 1.00000
Hg3 Hg 0.87073 0.80567 0.77295 1.00000
Hg4 Hg 0.62927 0.22705 0.19433 1.00000
Hg5 Hg 0.25000 0.41779 0.58221 1.00000
Hg6 Hg 0.75000 0.58221 0.41779 1.00000
H1 H 0.68961 0.20342 0.46556 1.00000
H2 H 0.81039 0.53444 0.79658 1.00000
H3 H 0.31039 0.79658 0.53444 1.00000
H4 H 0.18961 0.46556 0.20342 1.00000
F1 F 0.48178 0.73707 0.20185 1.00000
F2 F 0.01822 0.79815 0.26293 1.00000
F3 F 0.51822 0.26293 0.79815 1.00000
F4 F 0.98178 0.20185 0.73707 1.00000
F5 F 0.89443 0.12498 0.28039 1.00000
F6 F 0.60557 0.71961 0.87502 1.00000
F7 F 0.10557 0.87502 0.71961 1.00000
F8 F 0.39443 0.28039 0.12498 1.00000
获取直接链接