Pa4N3O8
Alexandria ALEXAlex-ID: agm005703435 · 空间群: Fm-3m (#225)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C8_23_spg225
PaNO Pa2O5 N2
2023-07-03 12:46:39.196214
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005703435).
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 agm005703435
data_agm005703435
_cell_length_a 7.84976
_cell_length_b 7.84976
_cell_length_c 7.84976
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 342.02167
_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 0.00000 0.00000 0.00000 1.00000
Pa2 Pa 0.00000 0.50000 0.50000 1.00000
Pa3 Pa 0.50000 0.00000 0.00000 1.00000
Pa4 Pa 0.00000 0.50000 0.00000 1.00000
Pa5 Pa 0.50000 0.00000 0.50000 1.00000
Pa6 Pa 0.50000 0.50000 0.00000 1.00000
Pa7 Pa 0.00000 0.00000 0.50000 1.00000
Pa8 Pa 0.50000 0.50000 0.50000 1.00000
N1 N 0.31642 0.68358 0.68358 1.00000
N2 N 0.68358 0.31642 0.31642 1.00000
N3 N 0.31642 0.68358 0.31642 1.00000
N4 N 0.68358 0.31642 0.68358 1.00000
N5 N 0.68358 0.68358 0.31642 1.00000
N6 N 0.31642 0.31642 0.68358 1.00000
O1 O 0.11800 0.64599 0.11800 1.00000
O2 O 0.88200 0.35401 0.88200 1.00000
O3 O 0.64599 0.11800 0.11800 1.00000
O4 O 0.11800 0.11800 0.11800 1.00000
O5 O 0.35401 0.88200 0.88200 1.00000
O6 O 0.88200 0.88200 0.88200 1.00000
O7 O 0.11800 0.11800 0.64599 1.00000
O8 O 0.88200 0.88200 0.35401 1.00000
O9 O 0.33652 0.99044 0.33652 1.00000
O10 O 0.66348 0.00956 0.66348 1.00000
O11 O 0.99044 0.33652 0.33652 1.00000
O12 O 0.33652 0.33652 0.33652 1.00000
O13 O 0.00956 0.66348 0.66348 1.00000
O14 O 0.66348 0.66348 0.66348 1.00000
O15 O 0.33652 0.33652 0.99044 1.00000
O16 O 0.66348 0.66348 0.00956 1.00000
