InNiH5
Alexandria ALEXAlex-ID: agm007354525 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC5_231_spg2
NiH4 InNi InH10
2024-02-09 00:46:59
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007354525).
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 agm007354525
data_agm007354525
_cell_length_a 6.36732
_cell_length_b 6.36732
_cell_length_c 4.01072
_cell_angle_alpha 71.67629
_cell_angle_beta 71.67629
_cell_angle_gamma 112.77437
_cell_volume 123.40432
_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
In1 In 0.64820 0.35180 0.25000 1.00000
In2 In 0.35180 0.64820 0.75000 1.00000
Ni1 Ni 0.92782 0.07218 0.25000 1.00000
Ni2 Ni 0.07218 0.92782 0.75000 1.00000
H1 H 0.88702 0.81249 0.57321 1.00000
H2 H 0.68422 0.02816 0.57811 1.00000
H3 H 0.61851 0.38149 0.75000 1.00000
H4 H 0.97184 0.31578 0.92189 1.00000
H5 H 0.81249 0.88702 0.07321 1.00000
H6 H 0.18751 0.11298 0.92679 1.00000
H7 H 0.02816 0.68422 0.07811 1.00000
H8 H 0.38149 0.61851 0.25000 1.00000
H9 H 0.31578 0.97184 0.42189 1.00000
H10 H 0.11298 0.18751 0.42679 1.00000
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