NbNiH6Pd
Alexandria ALEXAlex-ID: agm007019314 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_118_spg74
NbNiH3 H4Pd HPd
2024-06-24 12:12:24.581410
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007019314).
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 agm007019314
data_agm007019314
_cell_length_a 5.68481
_cell_length_b 5.68481
_cell_length_c 5.68481
_cell_angle_alpha 121.41880
_cell_angle_beta 110.04303
_cell_angle_gamma 97.81556
_cell_volume 135.46672
_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
Nb1 Nb 0.42680 0.67680 0.75000 1.00000
Nb2 Nb 0.57320 0.32320 0.25000 1.00000
Ni1 Ni 0.00000 0.00000 0.00000 1.00000
Ni2 Ni 0.50000 0.00000 0.50000 1.00000
H1 H 0.83999 0.58999 0.25000 1.00000
H2 H 0.15976 0.90976 0.25000 1.00000
H3 H 0.44371 0.66639 0.39888 1.00000
H4 H 0.76751 0.04484 0.10112 1.00000
H5 H 0.76751 0.66639 0.72268 1.00000
H6 H 0.44371 0.04484 0.77732 1.00000
H7 H 0.16001 0.41001 0.75000 1.00000
H8 H 0.84024 0.09024 0.75000 1.00000
H9 H 0.55629 0.33361 0.60112 1.00000
H10 H 0.23249 0.95516 0.89888 1.00000
H11 H 0.23249 0.33361 0.27732 1.00000
H12 H 0.55629 0.95516 0.22268 1.00000
Pd1 Pd 0.00000 0.00000 0.50000 1.00000
Pd2 Pd 0.00000 0.50000 0.00000 1.00000
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