K2Np(NiH4)3
Alexandria ALEXAlex-ID: agm004501005 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D12_24_spg166
Np(NiH3)2 K2NiH6
2022-06-20 02:53:06.237259
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004501005).
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}
}
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# CIF generated by HEAS from Alexandria entry agm004501005
data_agm004501005
_cell_length_a 6.06766
_cell_length_b 6.06766
_cell_length_c 6.06766
_cell_angle_alpha 66.65601
_cell_angle_beta 66.65601
_cell_angle_gamma 66.65601
_cell_volume 180.57217
_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 0.60926 0.60926 0.60926 1.00000
K2 K 0.39074 0.39074 0.39074 1.00000
Np1 Np 0.00000 0.00000 0.00000 1.00000
Ni1 Ni 0.50000 0.00000 0.00000 1.00000
Ni2 Ni 0.00000 0.50000 0.00000 1.00000
Ni3 Ni 0.00000 0.00000 0.50000 1.00000
H1 H 0.26359 0.26359 0.92453 1.00000
H2 H 0.87863 0.87863 0.41341 1.00000
H3 H 0.41341 0.87863 0.87863 1.00000
H4 H 0.92453 0.26359 0.26359 1.00000
H5 H 0.87863 0.41341 0.87863 1.00000
H6 H 0.26359 0.92453 0.26359 1.00000
H7 H 0.73641 0.73641 0.07547 1.00000
H8 H 0.12137 0.12137 0.58659 1.00000
H9 H 0.58659 0.12137 0.12137 1.00000
H10 H 0.07547 0.73641 0.73641 1.00000
H11 H 0.12137 0.58659 0.12137 1.00000
H12 H 0.73641 0.07547 0.73641 1.00000
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