BeAu3
Alexandria ALEXAlex-ID: agm005490960 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_6_spg139
BeAu3
2023-03-18 08:56:53.758897
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005490960).
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 agm005490960
data_agm005490960
_cell_length_a 8.68473
_cell_length_b 8.68473
_cell_length_c 8.68473
_cell_angle_alpha 153.48892
_cell_angle_beta 153.48892
_cell_angle_gamma 37.84288
_cell_volume 130.31374
_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
Be1 Be 0.64925 0.64925 0.00000 1.00000
Be2 Be 0.35075 0.35075 0.00000 1.00000
Au1 Au 0.00000 0.50000 0.50000 1.00000
Au2 Au 0.50000 0.00000 0.50000 1.00000
Au3 Au 0.75000 0.25000 0.50000 1.00000
Au4 Au 0.25000 0.75000 0.50000 1.00000
Au5 Au 0.87794 0.87794 0.00000 1.00000
Au6 Au 0.12206 0.12206 0.00000 1.00000
