SiH3CNO
Alexandria ALEXAlex-ID: agm005281785 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCDE3_14_spg62
Si2N2O H4C H3N SiO2 C
2023-05-11 07:34:39.472202
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005281785).
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 agm005281785
data_agm005281785
_cell_length_a 7.31357
_cell_length_b 7.26732
_cell_length_c 8.04906
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 427.80783
_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 0.81995 0.75000 0.25449 1.00000
Si2 Si 0.68005 0.75000 0.75449 1.00000
Si3 Si 0.18005 0.25000 0.74551 1.00000
Si4 Si 0.31995 0.25000 0.24551 1.00000
H1 H 0.62777 0.75000 0.19524 1.00000
H2 H 0.87223 0.75000 0.69524 1.00000
H3 H 0.37223 0.25000 0.80476 1.00000
H4 H 0.12776 0.25000 0.30476 1.00000
H5 H 0.86183 0.58110 0.35137 1.00000
H6 H 0.63817 0.91890 0.85137 1.00000
H7 H 0.13817 0.08110 0.64863 1.00000
H8 H 0.36183 0.41890 0.14863 1.00000
H9 H 0.13817 0.41890 0.64863 1.00000
H10 H 0.36183 0.08110 0.14863 1.00000
H11 H 0.86183 0.91890 0.35137 1.00000
H12 H 0.63817 0.58110 0.85137 1.00000
C1 C 0.10067 0.75000 0.00613 1.00000
C2 C 0.39933 0.75000 0.50613 1.00000
C3 C 0.89933 0.25000 0.99387 1.00000
C4 C 0.60067 0.25000 0.49387 1.00000
N1 N 0.95487 0.75000 0.07622 1.00000
N2 N 0.54513 0.75000 0.57622 1.00000
N3 N 0.04513 0.25000 0.92378 1.00000
N4 N 0.45487 0.25000 0.42378 1.00000
O1 O 0.23863 0.75000 0.92848 1.00000
O2 O 0.26137 0.75000 0.42848 1.00000
O3 O 0.76137 0.25000 0.07152 1.00000
O4 O 0.73863 0.25000 0.57152 1.00000
