Pa2SiN5
Alexandria ALEXAlex-ID: agm005995802 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_10_spg14
Pa7N12 Si3N4 N2
2023-09-02 22:09:50
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005995802).
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 agm005995802
data_agm005995802
_cell_length_a 6.73657
_cell_length_b 7.11156
_cell_length_c 9.22861
_cell_angle_alpha 90.00000
_cell_angle_beta 105.73507
_cell_angle_gamma 90.00000
_cell_volume 425.55183
_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
Pa1 Pa 0.74863 0.87597 0.01882 1.00000
Pa2 Pa 0.24863 0.62403 0.01882 1.00000
Pa3 Pa 0.56435 0.86297 0.37102 1.00000
Pa4 Pa 0.06435 0.63703 0.37102 1.00000
Pa5 Pa 0.93565 0.36297 0.62898 1.00000
Pa6 Pa 0.43565 0.13703 0.62898 1.00000
Pa7 Pa 0.75137 0.37597 0.98118 1.00000
Pa8 Pa 0.25137 0.12403 0.98118 1.00000
Si1 Si 0.52149 0.40709 0.29451 1.00000
Si2 Si 0.02149 0.09291 0.29451 1.00000
Si3 Si 0.97851 0.90709 0.70549 1.00000
Si4 Si 0.47851 0.59291 0.70549 1.00000
N1 N 0.97033 0.13855 0.10113 1.00000
N2 N 0.94274 0.61730 0.10780 1.00000
N3 N 0.47033 0.36145 0.10113 1.00000
N4 N 0.44274 0.88270 0.10780 1.00000
N5 N 0.84607 0.90729 0.28951 1.00000
N6 N 0.01454 0.29594 0.39542 1.00000
N7 N 0.34607 0.59271 0.28951 1.00000
N8 N 0.74503 0.53225 0.37318 1.00000
N9 N 0.51454 0.20406 0.39542 1.00000
N10 N 0.24503 0.96775 0.37318 1.00000
N11 N 0.75497 0.03225 0.62682 1.00000
N12 N 0.48546 0.79594 0.60458 1.00000
N13 N 0.25497 0.46775 0.62682 1.00000
N14 N 0.65393 0.40729 0.71049 1.00000
N15 N 0.98546 0.70406 0.60458 1.00000
N16 N 0.15393 0.09271 0.71049 1.00000
N17 N 0.55726 0.11730 0.89220 1.00000
N18 N 0.52967 0.63855 0.89887 1.00000
N19 N 0.05726 0.38270 0.89220 1.00000
N20 N 0.02967 0.86145 0.89887 1.00000
