PrPa(PN3)2
Alexandria ALEXAlex-ID: agm004947005 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_484_spg15
PrPa(PN3)2
2022-07-29 00:41:07.724413
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004947005).
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 agm004947005
data_agm004947005
_cell_length_a 6.81260
_cell_length_b 6.81260
_cell_length_c 7.01471
_cell_angle_alpha 98.38355
_cell_angle_beta 98.38355
_cell_angle_gamma 108.65305
_cell_volume 298.66616
_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
Pr1 Pr 0.09604 0.90396 0.25000 1.00000
Pr2 Pr 0.90396 0.09604 0.75000 1.00000
Pa1 Pa 0.57232 0.42768 0.25000 1.00000
Pa2 Pa 0.42768 0.57232 0.75000 1.00000
P1 P 0.41340 0.10352 0.75888 1.00000
P2 P 0.89648 0.58660 0.74112 1.00000
P3 P 0.58660 0.89648 0.24112 1.00000
P4 P 0.10352 0.41340 0.25888 1.00000
N1 N 0.92395 0.51221 0.24796 1.00000
N2 N 0.48779 0.07605 0.25204 1.00000
N3 N 0.07605 0.48779 0.75204 1.00000
N4 N 0.51221 0.92395 0.74796 1.00000
N5 N 0.10585 0.21802 0.11156 1.00000
N6 N 0.78198 0.89415 0.38844 1.00000
N7 N 0.89415 0.78198 0.88844 1.00000
N8 N 0.21802 0.10585 0.61156 1.00000
N9 N 0.31864 0.52876 0.41916 1.00000
N10 N 0.47124 0.68136 0.08084 1.00000
N11 N 0.68136 0.47124 0.58084 1.00000
N12 N 0.52876 0.31864 0.91916 1.00000
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