MgNi5H6
Alexandria ALEXAlex-ID: agm006573009 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_72_spg12
Mg(NiH)4 Mg(NiH3)2 NiH
2024-02-28 13:17:49.873884
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006573009).
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 agm006573009
data_agm006573009
_cell_length_a 4.77936
_cell_length_b 4.77936
_cell_length_c 5.35479
_cell_angle_alpha 63.78418
_cell_angle_beta 63.78418
_cell_angle_gamma 56.15722
_cell_volume 87.94080
_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
Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Ni1 Ni 0.32416 0.32416 0.53601 1.00000
Ni2 Ni 0.67994 0.67994 0.96106 1.00000
Ni3 Ni 0.00000 0.00000 0.50000 1.00000
Ni4 Ni 0.32006 0.32006 0.03894 1.00000
Ni5 Ni 0.67584 0.67584 0.46399 1.00000
H1 H 0.55370 0.55370 0.80839 1.00000
H2 H 0.40293 0.89835 0.25277 1.00000
H3 H 0.89835 0.40293 0.25277 1.00000
H4 H 0.10165 0.59707 0.74723 1.00000
H5 H 0.59707 0.10165 0.74723 1.00000
H6 H 0.44630 0.44630 0.19161 1.00000
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