InNiH3
Alexandria ALEXAlex-ID: agm002215840 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_256_spg11
NiH4 InNi InH10
2018-07-11 13:56:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002215840).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm002215840
data_agm002215840
_cell_length_a 3.37122
_cell_length_b 4.72510
_cell_length_c 6.37244
_cell_angle_alpha 90.00000
_cell_angle_beta 110.76225
_cell_angle_gamma 90.00000
_cell_volume 94.91670
_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 0.56734 0.25000 0.17321 1.00000
Ni2 Ni 0.43266 0.75000 0.82679 1.00000
H1 H 0.65079 0.03199 0.36507 1.00000
H2 H 0.34921 0.96801 0.63493 1.00000
H3 H 0.34921 0.53199 0.63493 1.00000
H4 H 0.65079 0.46801 0.36507 1.00000
H5 H 0.05194 0.25000 0.14007 1.00000
H6 H 0.94806 0.75000 0.85993 1.00000
In1 In 0.92974 0.25000 0.75976 1.00000
In2 In 0.07026 0.75000 0.24024 1.00000
