Si3N4
Alexandria ALEXAlex-ID: agm006224924 · 空间群: P6_3/m (#176)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4_2267_spg176
Si3N4
2024-10-31 21:54:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006224924).
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 agm006224924
data_agm006224924
_cell_length_a 8.30916
_cell_length_b 8.30916
_cell_length_c 8.33406
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 498.31197
_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 0.03255 0.32654 0.10287 1.00000
Si2 Si 0.35699 0.31010 0.25000 1.00000
Si3 Si 0.04689 0.35699 0.75000 1.00000
Si4 Si 0.95311 0.64301 0.25000 1.00000
Si5 Si 0.70600 0.03255 0.60287 1.00000
Si6 Si 0.64301 0.68990 0.75000 1.00000
Si7 Si 0.70600 0.03255 0.89713 1.00000
Si8 Si 0.31010 0.95311 0.75000 1.00000
Si9 Si 0.67346 0.70600 0.39713 1.00000
Si10 Si 0.32654 0.29400 0.89713 1.00000
Si11 Si 0.03255 0.32654 0.39713 1.00000
Si12 Si 0.67346 0.70600 0.10287 1.00000
Si13 Si 0.96745 0.67346 0.89713 1.00000
Si14 Si 0.68990 0.04689 0.25000 1.00000
Si15 Si 0.29400 0.96745 0.10287 1.00000
Si16 Si 0.96745 0.67346 0.60287 1.00000
Si17 Si 0.29400 0.96745 0.39713 1.00000
Si18 Si 0.32654 0.29400 0.60287 1.00000
N1 N 0.45687 0.97686 0.25000 1.00000
N2 N 0.25242 0.12523 0.75000 1.00000
N3 N 0.16519 0.37271 0.56942 1.00000
N4 N 0.54313 0.02314 0.75000 1.00000
N5 N 0.51999 0.54313 0.25000 1.00000
N6 N 0.37271 0.20751 0.43058 1.00000
N7 N 0.37271 0.20751 0.06942 1.00000
N8 N 0.12523 0.87281 0.25000 1.00000
N9 N 0.74758 0.87477 0.25000 1.00000
N10 N 0.87477 0.12719 0.75000 1.00000
N11 N 0.20751 0.83481 0.56942 1.00000
N12 N 0.48001 0.45687 0.75000 1.00000
N13 N 0.83481 0.62729 0.06942 1.00000
N14 N 0.02314 0.48001 0.25000 1.00000
N15 N 0.79249 0.16519 0.06942 1.00000
N16 N 0.16519 0.37271 0.93058 1.00000
N17 N 0.62729 0.79249 0.56942 1.00000
N18 N 0.62729 0.79249 0.93058 1.00000
N19 N 0.20751 0.83481 0.93058 1.00000
N20 N 0.83481 0.62729 0.43058 1.00000
N21 N 0.79249 0.16519 0.43058 1.00000
N22 N 0.97686 0.51999 0.75000 1.00000
N23 N 0.87281 0.74758 0.75000 1.00000
N24 N 0.12719 0.25242 0.25000 1.00000
