CdHg3(BrF3)2
Alexandria ALEXAlex-ID: agm071551702 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_650_spg212
Hg2Br3F HgF2 CdF2
2024-09-10 00:13:15.868470
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071551702).
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 agm071551702
data_agm071551702
_cell_length_a 10.50629
_cell_length_b 10.50629
_cell_length_c 10.50629
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1159.70716
_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
Cd1 Cd 0.12500 0.12500 0.12500 1.00000
Cd2 Cd 0.37500 0.87500 0.62500 1.00000
Cd3 Cd 0.87500 0.62500 0.37500 1.00000
Cd4 Cd 0.62500 0.37500 0.87500 1.00000
Hg1 Hg 0.62500 0.86475 0.38525 1.00000
Hg2 Hg 0.87500 0.13525 0.88525 1.00000
Hg3 Hg 0.37500 0.36475 0.11475 1.00000
Hg4 Hg 0.12500 0.63525 0.61475 1.00000
Hg5 Hg 0.38525 0.62500 0.86475 1.00000
Hg6 Hg 0.88525 0.87500 0.13525 1.00000
Hg7 Hg 0.11475 0.37500 0.36475 1.00000
Hg8 Hg 0.61475 0.12500 0.63525 1.00000
Hg9 Hg 0.86475 0.38525 0.62500 1.00000
Hg10 Hg 0.13525 0.88525 0.87500 1.00000
Hg11 Hg 0.36475 0.11475 0.37500 1.00000
Hg12 Hg 0.63525 0.61475 0.12500 1.00000
Br1 Br 0.87083 0.87083 0.87083 1.00000
Br2 Br 0.62917 0.12917 0.37083 1.00000
Br3 Br 0.12917 0.37083 0.62917 1.00000
Br4 Br 0.37083 0.62917 0.12917 1.00000
Br5 Br 0.12083 0.62083 0.87917 1.00000
Br6 Br 0.37917 0.37917 0.37917 1.00000
Br7 Br 0.62083 0.87917 0.12083 1.00000
Br8 Br 0.87917 0.12083 0.62083 1.00000
F1 F 0.86059 0.84101 0.35089 1.00000
F2 F 0.63941 0.15899 0.85089 1.00000
F3 F 0.13941 0.34101 0.14911 1.00000
F4 F 0.36059 0.65899 0.64911 1.00000
F5 F 0.35089 0.86059 0.84101 1.00000
F6 F 0.85089 0.63941 0.15899 1.00000
F7 F 0.14911 0.13941 0.34101 1.00000
F8 F 0.64911 0.36059 0.65899 1.00000
F9 F 0.84101 0.35089 0.86059 1.00000
F10 F 0.15899 0.85089 0.63941 1.00000
F11 F 0.34101 0.14911 0.13941 1.00000
F12 F 0.65899 0.64911 0.36059 1.00000
F13 F 0.09101 0.61059 0.39911 1.00000
F14 F 0.40899 0.38941 0.89911 1.00000
F15 F 0.59101 0.88941 0.60089 1.00000
F16 F 0.90899 0.11059 0.10089 1.00000
F17 F 0.11059 0.10089 0.90899 1.00000
F18 F 0.88941 0.60089 0.59101 1.00000
F19 F 0.38941 0.89911 0.40899 1.00000
F20 F 0.61059 0.39911 0.09101 1.00000
F21 F 0.60089 0.59101 0.88941 1.00000
F22 F 0.10089 0.90899 0.11059 1.00000
F23 F 0.39911 0.09101 0.61059 1.00000
F24 F 0.89911 0.40899 0.38941 1.00000
