BeSiNi6
Alexandria ALEXAlex-ID: agm005804283 · 空间群: P4/mmm (#123)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_39_spg65
Be3Ni5 SiNi3 Ni
2023-07-24 16:08:08.260046
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005804283).
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 agm005804283
data_agm005804283
_cell_length_a 3.49344
_cell_length_b 4.89236
_cell_length_c 4.89237
_cell_angle_alpha 90.28073
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 83.61533
_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 0.50000 0.00000 0.00000 1.00000
Si1 Si 0.50000 0.50000 0.50000 1.00000
Ni1 Ni 0.00000 0.74577 0.25423 1.00000
Ni2 Ni 0.00000 0.25423 0.74577 1.00000
Ni3 Ni 0.00000 0.75788 0.75788 1.00000
Ni4 Ni 0.00000 0.24212 0.24212 1.00000
Ni5 Ni 0.50000 0.50000 0.00000 1.00000
Ni6 Ni 0.50000 0.00000 0.50000 1.00000
