Ni4H7
Alexandria ALEXAlex-ID: agm006453050 · 空间群: I-42m (#121)
基础信息
组成
能量与稳定性
电子结构
其他信息
A4B7_302_spg121
Ni3H4 NiH4
2024-04-07 08:12:23
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006453050).
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 agm006453050
data_agm006453050
_cell_length_a 4.03654
_cell_length_b 4.03654
_cell_length_c 4.88457
_cell_angle_alpha 65.57552
_cell_angle_beta 65.57552
_cell_angle_gamma 89.88323
_cell_volume 64.59546
_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
Ni1 Ni 0.75939 0.24409 0.49651 1.00000
Ni2 Ni 0.50705 0.50705 0.00085 1.00000
Ni3 Ni 0.24409 0.75939 0.49651 1.00000
Ni4 Ni 0.98837 0.98837 0.00653 1.00000
H1 H 0.14243 0.14243 0.21635 1.00000
H2 H 0.62430 0.12526 0.25050 1.00000
H3 H 0.87602 0.37449 0.74986 1.00000
H4 H 0.12526 0.62430 0.25050 1.00000
H5 H 0.60831 0.60831 0.28240 1.00000
H6 H 0.37449 0.87602 0.74986 1.00000
H7 H 0.87530 0.87530 0.75011 1.00000
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