SiH12(NF)4
Alexandria ALEXAlex-ID: agm003249019 · 空间群: Cmce (#64)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C4D12_6_spg64
Si2HN3 SiH6(NF2)2 H4NF
2021-12-20 03:55:46.675799
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003249019).
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 agm003249019
data_agm003249019
_cell_length_a 5.38713
_cell_length_b 5.38713
_cell_length_c 13.25824
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 98.04163
_cell_volume 380.98665
_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
F1 F 0.41501 0.24067 0.57471 1.00000
F2 F 0.08499 0.25933 0.07471 1.00000
F3 F 0.25933 0.08499 0.92529 1.00000
F4 F 0.24067 0.41501 0.42529 1.00000
F5 F 0.58499 0.75933 0.42529 1.00000
F6 F 0.91501 0.74067 0.92529 1.00000
F7 F 0.74067 0.91501 0.07471 1.00000
F8 F 0.75933 0.58499 0.57471 1.00000
H1 H 0.64389 0.12243 0.42657 1.00000
H2 H 0.85611 0.37757 0.92657 1.00000
H3 H 0.37757 0.85611 0.07343 1.00000
H4 H 0.12243 0.64389 0.57343 1.00000
H5 H 0.35611 0.87757 0.57343 1.00000
H6 H 0.14389 0.62243 0.07343 1.00000
H7 H 0.62243 0.14389 0.92657 1.00000
H8 H 0.87757 0.35611 0.42657 1.00000
H9 H 0.65414 0.34586 0.33695 1.00000
H10 H 0.84586 0.15414 0.83695 1.00000
H11 H 0.15414 0.84586 0.16305 1.00000
H12 H 0.34586 0.65414 0.66305 1.00000
H13 H 0.72050 0.27950 0.16369 1.00000
H14 H 0.77950 0.22050 0.66369 1.00000
H15 H 0.22050 0.77950 0.33631 1.00000
H16 H 0.27950 0.72050 0.83631 1.00000
H17 H 0.66341 0.56819 0.17742 1.00000
H18 H 0.83659 0.93181 0.67742 1.00000
H19 H 0.93181 0.83659 0.32258 1.00000
H20 H 0.56819 0.66341 0.82258 1.00000
H21 H 0.33659 0.43181 0.82258 1.00000
H22 H 0.16341 0.06819 0.32258 1.00000
H23 H 0.06819 0.16341 0.67742 1.00000
H24 H 0.43181 0.33659 0.17742 1.00000
N1 N 0.68768 0.31232 0.41458 1.00000
N2 N 0.81232 0.18768 0.91458 1.00000
N3 N 0.18768 0.81232 0.08542 1.00000
N4 N 0.31232 0.68768 0.58542 1.00000
N5 N 0.61142 0.38858 0.20226 1.00000
N6 N 0.88858 0.11142 0.70226 1.00000
N7 N 0.11142 0.88858 0.29774 1.00000
N8 N 0.38858 0.61142 0.79774 1.00000
Si1 Si 0.50000 0.50000 0.50000 1.00000
Si2 Si 0.00000 0.00000 0.00000 1.00000
