KPaSiN4
Alexandria ALEXAlex-ID: agm005052016 · 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
ABCD4_552_spg11
KSi2N3 KPaN2 KN3 Pa7N12
2022-07-15 17:36:34.325904
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005052016).
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 agm005052016
data_agm005052016
_cell_length_a 5.97525
_cell_length_b 4.12464
_cell_length_c 8.69447
_cell_angle_alpha 90.00000
_cell_angle_beta 102.30296
_cell_angle_gamma 90.00000
_cell_volume 209.36106
_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
K1 K 0.73402 0.75000 0.99292 1.00000
K2 K 0.26598 0.25000 0.00708 1.00000
Pa1 Pa 0.71931 0.75000 0.41974 1.00000
Pa2 Pa 0.28069 0.25000 0.58026 1.00000
Si1 Si 0.21812 0.75000 0.30803 1.00000
Si2 Si 0.78188 0.25000 0.69197 1.00000
N1 N 0.98336 0.57322 0.68938 1.00000
N2 N 0.01664 0.07322 0.31062 1.00000
N3 N 0.01664 0.42678 0.31062 1.00000
N4 N 0.98336 0.92678 0.68938 1.00000
N5 N 0.43240 0.75000 0.20730 1.00000
N6 N 0.56760 0.25000 0.79270 1.00000
N7 N 0.36540 0.75000 0.50834 1.00000
N8 N 0.63460 0.25000 0.49166 1.00000
获取直接链接