CdCuHg2F8
Alexandria ALEXAlex-ID: agm004909443 · 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
ABC2D8_524_spg2
CdCuF4 HgF2
2022-12-20 05:10:58.354724
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004909443).
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 agm004909443
data_agm004909443
_cell_length_a 3.99642
_cell_length_b 5.54065
_cell_length_c 7.86067
_cell_angle_alpha 96.60946
_cell_angle_beta 88.75128
_cell_angle_gamma 95.48350
_cell_volume 172.09889
_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 0.00000 0.00000 0.50000 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.48791 0.52444 0.75401 1.00000
Hg2 Hg 0.51209 0.47556 0.24599 1.00000
F1 F 0.04045 0.68951 0.27773 1.00000
F2 F 0.60888 0.76631 0.01923 1.00000
F3 F 0.94461 0.16774 0.22343 1.00000
F4 F 0.95955 0.31049 0.72227 1.00000
F5 F 0.39112 0.23369 0.98077 1.00000
F6 F 0.05539 0.83226 0.77657 1.00000
F7 F 0.52152 0.76103 0.52178 1.00000
F8 F 0.47848 0.23897 0.47822 1.00000
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