Ba2Zn5Ag
Alexandria ALEXAlex-ID: agm005992104 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_146_spg63
BaZn5 BaAg
2023-09-06 05:43:57
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005992104).
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 agm005992104
data_agm005992104
_cell_length_a 4.76669
_cell_length_b 9.05623
_cell_length_c 9.56358
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 105.25837
_cell_volume 398.29029
_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
Ba1 Ba 0.79951 0.59902 0.75000 1.00000
Ba2 Ba 0.20049 0.40098 0.25000 1.00000
Ba3 Ba 0.00000 0.00000 0.00000 1.00000
Ba4 Ba 0.00000 0.00000 0.50000 1.00000
Zn1 Zn 0.18586 0.37173 0.88704 1.00000
Zn2 Zn 0.81414 0.62827 0.11296 1.00000
Zn3 Zn 0.18586 0.37173 0.61296 1.00000
Zn4 Zn 0.81414 0.62827 0.38704 1.00000
Zn5 Zn 0.34256 0.68512 0.99235 1.00000
Zn6 Zn 0.65744 0.31488 0.00765 1.00000
Zn7 Zn 0.34256 0.68512 0.50765 1.00000
Zn8 Zn 0.65744 0.31488 0.49235 1.00000
Zn9 Zn 0.59906 0.19812 0.75000 1.00000
Zn10 Zn 0.40094 0.80188 0.25000 1.00000
Ag1 Ag 0.44148 0.88296 0.75000 1.00000
Ag2 Ag 0.55852 0.11704 0.25000 1.00000
获取直接链接