PaBePN
Alexandria ALEXAlex-ID: agm005204292 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD_2_spg166
PaP Pa2PN2 Pa3P4 Be3N2
2022-07-10 09:30:20.753255
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005204292).
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 agm005204292
data_agm005204292
_cell_length_a 3.79793
_cell_length_b 3.79793
_cell_length_c 10.00726
_cell_angle_alpha 79.06131
_cell_angle_beta 79.06131
_cell_angle_gamma 60.00000
_cell_volume 121.97065
_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 0.11694 0.11694 0.64917 1.00000
Pa2 Pa 0.88306 0.88306 0.35083 1.00000
Be1 Be 0.69557 0.69557 0.91328 1.00000
Be2 Be 0.30443 0.30443 0.08672 1.00000
P1 P 0.61911 0.61911 0.14266 1.00000
P2 P 0.38089 0.38089 0.85734 1.00000
N1 N 0.80507 0.80507 0.58478 1.00000
N2 N 0.19493 0.19493 0.41522 1.00000
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