Pu2ThN3
Alexandria ALEXAlex-ID: agm017158252 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1824_spg62
PuTh2N3 PuN
2025-04-15 08:41:11
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017158252).
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 agm017158252
data_agm017158252
_cell_length_a 5.03542
_cell_length_b 7.11295
_cell_length_c 10.66826
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 382.10208
_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
Pu1 Pu 0.75000 0.87454 0.74892 1.00000
Pu2 Pu 0.75000 0.37454 0.75108 1.00000
Pu3 Pu 0.75000 0.87782 0.41598 1.00000
Pu4 Pu 0.75000 0.37782 0.08402 1.00000
Pu5 Pu 0.25000 0.62218 0.91598 1.00000
Pu6 Pu 0.25000 0.12218 0.58402 1.00000
Pu7 Pu 0.25000 0.62546 0.24892 1.00000
Pu8 Pu 0.25000 0.12546 0.25108 1.00000
Th1 Th 0.75000 0.87200 0.08311 1.00000
Th2 Th 0.75000 0.37200 0.41689 1.00000
Th3 Th 0.25000 0.62800 0.58311 1.00000
Th4 Th 0.25000 0.12800 0.91689 1.00000
N1 N 0.75000 0.63209 0.58592 1.00000
N2 N 0.75000 0.13209 0.91408 1.00000
N3 N 0.75000 0.61265 0.91142 1.00000
N4 N 0.75000 0.11265 0.58858 1.00000
N5 N 0.75000 0.62269 0.25063 1.00000
N6 N 0.75000 0.12269 0.24937 1.00000
N7 N 0.25000 0.87731 0.75063 1.00000
N8 N 0.25000 0.37731 0.74937 1.00000
N9 N 0.25000 0.88735 0.41142 1.00000
N10 N 0.25000 0.38735 0.08858 1.00000
N11 N 0.25000 0.86791 0.08592 1.00000
N12 N 0.25000 0.36791 0.41408 1.00000
