CsHg12Au7
Alexandria ALEXAlex-ID: agm005802191 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB7C12_30_spg148
CsAu3 Au Hg
2023-07-15 17:57:34.266398
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005802191).
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 agm005802191
data_agm005802191
_cell_length_a 7.56786
_cell_length_b 9.14075
_cell_length_c 9.14075
_cell_angle_alpha 67.30928
_cell_angle_beta 73.97987
_cell_angle_gamma 106.02014
_cell_volume 505.89833
_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
Cs1 Cs 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.77104 0.50485 0.18344 1.00000
Hg2 Hg 0.04552 0.81656 0.68829 1.00000
Hg3 Hg 0.40531 0.30726 0.08679 1.00000
Hg4 Hg 0.50790 0.91321 0.39405 1.00000
Hg5 Hg 0.73381 0.68829 0.49515 1.00000
Hg6 Hg 0.90195 0.39405 0.69274 1.00000
Hg7 Hg 0.09805 0.60595 0.30726 1.00000
Hg8 Hg 0.26619 0.31171 0.50485 1.00000
Hg9 Hg 0.49210 0.08679 0.60595 1.00000
Hg10 Hg 0.59469 0.69274 0.91321 1.00000
Hg11 Hg 0.95448 0.18344 0.31171 1.00000
Hg12 Hg 0.22896 0.49515 0.81656 1.00000
Au1 Au 0.77014 0.25724 0.06417 1.00000
Au2 Au 0.16569 0.93583 0.32141 1.00000
Au3 Au 0.48710 0.32141 0.74276 1.00000
Au4 Au 0.50000 0.00000 0.00000 1.00000
Au5 Au 0.51290 0.67859 0.25724 1.00000
Au6 Au 0.83431 0.06417 0.67859 1.00000
Au7 Au 0.22986 0.74276 0.93583 1.00000
