BiPAuSN
Alexandria ALEXAlex-ID: agm002105960 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCDE_100_spg1
BiAu2 BiAu PAu Bi2S3 P3N5
2021-11-12 08:41:34.922617
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002105960).
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 agm002105960
data_agm002105960
_cell_length_a 3.64756
_cell_length_b 5.27808
_cell_length_c 5.34624
_cell_angle_alpha 82.57307
_cell_angle_beta 71.83318
_cell_angle_gamma 88.54959
_cell_volume 96.96309
_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
Bi1 Bi 0.63152 0.52180 0.23508 1.00000
P1 P 0.95126 0.05137 0.46484 1.00000
Au1 Au 0.31737 0.97783 0.79557 1.00000
S1 S 0.31190 0.47469 0.80841 1.00000
N1 N 0.05796 0.84243 0.25418 1.00000
获取直接链接