SiPH16C7N
Alexandria ALEXAlex-ID: agm091743922 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD7E16_0_spg11
SiC H4C Si3N4 C P
2025-05-27 15:49:02
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm091743922).
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 agm091743922
data_agm091743922
_cell_length_a 7.54846
_cell_length_b 10.45613
_cell_length_c 8.30606
_cell_angle_alpha 90.00000
_cell_angle_beta 111.10124
_cell_angle_gamma 90.00000
_cell_volume 611.61898
_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 0.91941 0.75000 0.18004 1.00000
Si2 Si 0.08059 0.25000 0.81996 1.00000
P1 P 0.28399 0.75000 0.69363 1.00000
P2 P 0.71601 0.25000 0.30637 1.00000
H1 H 0.63457 0.75000 0.30701 1.00000
H2 H 0.36543 0.25000 0.69299 1.00000
H3 H 0.59567 0.87149 0.55278 1.00000
H4 H 0.40433 0.37149 0.44722 1.00000
H5 H 0.40433 0.12851 0.44722 1.00000
H6 H 0.59567 0.62851 0.55278 1.00000
H7 H 0.84730 0.87652 0.65668 1.00000
H8 H 0.15270 0.37652 0.34332 1.00000
H9 H 0.15270 0.12348 0.34332 1.00000
H10 H 0.84730 0.62348 0.65668 1.00000
H11 H 0.73664 0.95784 0.45688 1.00000
H12 H 0.26336 0.45784 0.54312 1.00000
H13 H 0.26336 0.04216 0.54312 1.00000
H14 H 0.73664 0.54216 0.45688 1.00000
H15 H 0.24725 0.66491 0.25194 1.00000
H16 H 0.75275 0.16491 0.74806 1.00000
H17 H 0.75275 0.33509 0.74806 1.00000
H18 H 0.24725 0.83509 0.25194 1.00000
H19 H 0.16854 0.75000 0.05286 1.00000
H20 H 0.83146 0.25000 0.94714 1.00000
H21 H 0.63975 0.89694 0.06736 1.00000
H22 H 0.36025 0.39694 0.93264 1.00000
H23 H 0.36025 0.10306 0.93264 1.00000
H24 H 0.63975 0.60306 0.06736 1.00000
H25 H 0.85562 0.98468 0.14198 1.00000
H26 H 0.14438 0.48468 0.85802 1.00000
H27 H 0.14438 0.01532 0.85802 1.00000
H28 H 0.85562 0.51532 0.14198 1.00000
H29 H 0.78348 0.90331 0.93984 1.00000
H30 H 0.21652 0.40331 0.06016 1.00000
H31 H 0.21652 0.09669 0.06016 1.00000
H32 H 0.78348 0.59669 0.93984 1.00000
C1 C 0.09175 0.75000 0.53315 1.00000
C2 C 0.90825 0.25000 0.46685 1.00000
C3 C 0.74785 0.75000 0.43555 1.00000
C4 C 0.25215 0.25000 0.56445 1.00000
C5 C 0.73074 0.87166 0.53056 1.00000
C6 C 0.26926 0.37166 0.46944 1.00000
C7 C 0.26926 0.12834 0.46944 1.00000
C8 C 0.73074 0.62834 0.53056 1.00000
C9 C 0.16934 0.75000 0.18567 1.00000
C10 C 0.83066 0.25000 0.81433 1.00000
C11 C 0.78767 0.89746 0.07345 1.00000
C12 C 0.21233 0.39746 0.92655 1.00000
C13 C 0.21233 0.10254 0.92655 1.00000
C14 C 0.78767 0.60254 0.07345 1.00000
N1 N 0.93052 0.75000 0.40071 1.00000
N2 N 0.06948 0.25000 0.59929 1.00000
