Ni5H3
Alexandria ALEXAlex-ID: agm101048191 · 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
A3B5_1861_spg1
NiH Ni
2025-04-06 15:53:51
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101048191).
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 agm101048191
data_agm101048191
_cell_length_a 4.13781
_cell_length_b 4.16207
_cell_length_c 9.78794
_cell_angle_alpha 90.99317
_cell_angle_beta 92.15202
_cell_angle_gamma 52.43976
_cell_volume 133.52719
_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 0.06603 0.63690 0.06388 1.00000
Ni2 Ni 0.98581 0.54312 0.56464 1.00000
Ni3 Ni 0.37327 0.94235 0.94153 1.00000
Ni4 Ni 0.29476 0.89423 0.42926 1.00000
Ni5 Ni 0.34179 0.97323 0.18433 1.00000
Ni6 Ni 0.66237 0.27793 0.26040 1.00000
Ni7 Ni 0.98095 0.59353 0.31844 1.00000
Ni8 Ni 0.68074 0.25261 0.86943 1.00000
Ni9 Ni 0.29401 0.87452 0.69567 1.00000
Ni10 Ni 0.98503 0.56823 0.80695 1.00000
H1 H 0.48187 0.98629 0.56765 1.00000
H2 H 0.66388 0.64344 0.07226 1.00000
H3 H 0.80212 0.40677 0.42288 1.00000
H4 H 0.38078 0.42847 0.71508 1.00000
H5 H 0.97839 0.07164 0.03233 1.00000
H6 H 0.02821 0.90675 0.55528 1.00000
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