PmNi2H7
Alexandria ALEXAlex-ID: agm006199840 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_1038_spg139
Pm(NiH3)2 H2
2023-11-24 12:35:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006199840).
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 agm006199840
data_agm006199840
_cell_length_a 6.43207
_cell_length_b 8.19516
_cell_length_c 5.08006
_cell_angle_alpha 51.75688
_cell_angle_beta 66.76369
_cell_angle_gamma 24.88749
_cell_volume 76.37976
_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 0.95046 0.54986 0.74997 1.00000
Ni2 Ni 0.94985 0.54979 0.25023 1.00000
H1 H 0.94895 0.05108 0.49937 1.00000
H2 H 0.21013 0.55123 0.61874 1.00000
H3 H 0.20950 0.55121 0.11839 1.00000
H4 H 0.69066 0.54859 0.88171 1.00000
H5 H 0.45234 0.04978 0.24887 1.00000
H6 H 0.44796 0.05000 0.75114 1.00000
H7 H 0.68996 0.54864 0.38145 1.00000
Pm1 Pm 0.95020 0.04980 0.00013 1.00000
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