KPu2ZnN4
Alexandria ALEXAlex-ID: agm020537925 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_128_spg63
KZn13 KPuN2 Pu2N3 KN3
2024-06-27 08:25:26.101842
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020537925).
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
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# CIF generated by HEAS from Alexandria entry agm020537925
data_agm020537925
_cell_length_a 6.16836
_cell_length_b 6.16836
_cell_length_c 11.66355
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 146.69947
_cell_volume 243.64996
_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
K1 K 0.40502 0.59498 0.25000 1.00000
K2 K 0.59498 0.40502 0.75000 1.00000
Pu1 Pu 0.13101 0.86899 0.05431 1.00000
Pu2 Pu 0.86899 0.13101 0.55431 1.00000
Pu3 Pu 0.86899 0.13101 0.94569 1.00000
Pu4 Pu 0.13101 0.86899 0.44569 1.00000
Zn1 Zn 0.67787 0.32213 0.25000 1.00000
Zn2 Zn 0.32213 0.67787 0.75000 1.00000
N1 N 0.25364 0.74636 0.59249 1.00000
N2 N 0.74636 0.25364 0.09249 1.00000
N3 N 0.74636 0.25364 0.40751 1.00000
N4 N 0.25364 0.74636 0.90751 1.00000
N5 N 0.50000 0.50000 0.00000 1.00000
N6 N 0.50000 0.50000 0.50000 1.00000
N7 N 0.09098 0.90902 0.25000 1.00000
N8 N 0.90902 0.09098 0.75000 1.00000
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