Li5Hg5Pb2
Alexandria ALEXAlex-ID: agm005656355 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C5_164_spg12
LiHg Pb
2023-06-20 17:04:08.893208
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005656355).
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 agm005656355
data_agm005656355
_cell_length_a 4.73521
_cell_length_b 4.73521
_cell_length_c 13.74587
_cell_angle_alpha 80.77067
_cell_angle_beta 80.77067
_cell_angle_gamma 59.78887
_cell_volume 261.75245
_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
Li1 Li 0.85275 0.85275 0.43849 1.00000
Li2 Li 0.37308 0.37308 0.88358 1.00000
Li3 Li 0.62692 0.62692 0.11642 1.00000
Li4 Li 0.14725 0.14725 0.56151 1.00000
Li5 Li 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.50000 0.50000 0.50000 1.00000
Hg2 Hg 0.30089 0.30089 0.09278 1.00000
Hg3 Hg 0.21349 0.21349 0.35150 1.00000
Hg4 Hg 0.78651 0.78651 0.64850 1.00000
Hg5 Hg 0.69911 0.69911 0.90722 1.00000
Pb1 Pb 0.07606 0.07606 0.77570 1.00000
Pb2 Pb 0.92394 0.92394 0.22430 1.00000
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