Nd2PuTaN4
Alexandria ALEXAlex-ID: agm004842003 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_74_spg74
NdPuN2 NdTaN2
2023-01-27 22:35:20.436117
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004842003).
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 agm004842003
data_agm004842003
_cell_length_a 6.87018
_cell_length_b 6.87031
_cell_length_c 7.00001
_cell_angle_alpha 120.62739
_cell_angle_beta 120.62938
_cell_angle_gamma 89.69079
_cell_volume 229.77984
_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
Nd1 Nd 0.50000 0.00000 0.00000 1.00000
Nd2 Nd 0.50000 1.00000 0.50000 1.00000
Nd3 Nd 0.00000 0.00000 0.50000 1.00000
Nd4 Nd 0.50000 0.50000 0.00000 1.00000
Pu1 Pu 1.00000 0.50000 1.00000 1.00000
Pu2 Pu 0.00000 0.50000 0.50000 1.00000
Ta1 Ta 0.50000 0.50000 0.50000 1.00000
Ta2 Ta 1.00000 1.00000 1.00000 1.00000
N1 N 0.21075 0.75781 0.98428 1.00000
N2 N 0.74219 0.28925 0.51572 1.00000
N3 N 0.25781 0.71075 0.48428 1.00000
N4 N 0.78925 0.24219 0.01572 1.00000
N5 N 0.75681 0.74319 0.96233 1.00000
N6 N 0.75681 0.74319 0.53767 1.00000
N7 N 0.24319 0.25681 0.46233 1.00000
N8 N 0.24319 0.25681 0.03767 1.00000
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