NpCu(H4Au)2
Alexandria ALEXAlex-ID: agm007561596 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_1528_spg1
CuAu6 CuH4 NpH3 H6Au
2025-05-27 07:48:42
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007561596).
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 agm007561596
data_agm007561596
_cell_length_a 3.80370
_cell_length_b 6.15191
_cell_length_c 5.99072
_cell_angle_alpha 107.27676
_cell_angle_beta 105.43700
_cell_angle_gamma 86.76660
_cell_volume 128.99010
_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
Np1 Np 0.84612 0.94758 0.47966 1.00000
Cu1 Cu 0.09515 0.02839 0.05809 1.00000
H1 H 0.79201 0.17002 0.22613 1.00000
H2 H 0.26876 0.90543 0.27230 1.00000
H3 H 0.37633 0.75058 0.50344 1.00000
H4 H 0.34090 0.21089 0.49700 1.00000
H5 H 0.01154 0.21746 0.87941 1.00000
H6 H 0.54301 0.60511 0.23471 1.00000
H7 H 0.41829 0.24853 0.64260 1.00000
H8 H 0.01664 0.76444 0.81310 1.00000
Au1 Au 0.52095 0.73740 0.81816 1.00000
Au2 Au 0.77030 0.41417 0.07542 1.00000
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