CuNi2H3
Alexandria ALEXAlex-ID: agm005757232 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_103_spg139
Ni3H4 NiH4 Cu
2023-07-09 23:33:08.199298
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757232).
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 agm005757232
data_agm005757232
_cell_length_a 2.66802
_cell_length_b 2.66800
_cell_length_c 5.91973
_cell_angle_alpha 103.03641
_cell_angle_beta 103.03713
_cell_angle_gamma 89.48143
_cell_volume 39.95507
_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
Cu1 Cu 0.43438 0.43564 0.87394 1.00000
Ni1 Ni 0.09836 0.09997 0.20455 1.00000
Ni2 Ni 0.76994 0.77155 0.54344 1.00000
H1 H 0.93408 0.93570 0.87386 1.00000
H2 H 0.25825 0.25959 0.52362 1.00000
H3 H 0.61035 0.61168 0.22435 1.00000
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