Si(BW3)2
Alexandria ALEXAlex-ID: agm005798569 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_712_spg71
SiB2W5 W
2023-07-06 11:18:12.937386
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005798569).
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 agm005798569
data_agm005798569
_cell_length_a 6.80657
_cell_length_b 6.80657
_cell_length_c 6.80657
_cell_angle_alpha 102.73001
_cell_angle_beta 111.49087
_cell_angle_gamma 114.41167
_cell_volume 240.09548
_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
Si1 Si 0.00000 0.50000 0.50000 1.00000
Si2 Si 0.00000 0.00000 0.00000 1.00000
B1 B 0.50000 0.38543 0.88543 1.00000
B2 B 0.50000 0.61457 0.11457 1.00000
B3 B 0.63486 0.00000 0.63486 1.00000
B4 B 0.36514 1.00000 0.36514 1.00000
W1 W 0.52037 0.71094 0.80942 1.00000
W2 W 0.47963 0.28906 0.19058 1.00000
W3 W 0.09848 0.28906 0.80942 1.00000
W4 W 0.90152 0.71094 0.19058 1.00000
W5 W 0.79362 0.75584 0.54946 1.00000
W6 W 0.20638 0.24416 0.45054 1.00000
W7 W 0.20638 0.75584 0.96222 1.00000
W8 W 0.79362 0.24416 0.03778 1.00000
W9 W 0.69903 0.37574 0.67670 1.00000
W10 W 0.30097 0.62426 0.32330 1.00000
W11 W 0.30097 0.97767 0.67670 1.00000
W12 W 0.69903 0.02233 0.32330 1.00000
获取直接链接