NbNi2H7Pd2
Alexandria ALEXAlex-ID: agm006701899 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D7_196_spg44
NbNiH3 H4Pd NiH HPd
2025-05-27 06:42:28
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006701899).
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}
}
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# CIF generated by HEAS from Alexandria entry agm006701899
data_agm006701899
_cell_length_a 9.61471
_cell_length_b 9.61471
_cell_length_c 9.61471
_cell_angle_alpha 161.58551
_cell_angle_beta 160.73671
_cell_angle_gamma 26.77166
_cell_volume 92.59210
_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 0.47425 0.50000 0.97425 1.00000
Ni1 Ni 0.26882 0.28595 0.98288 1.00000
Ni2 Ni 0.69693 0.71405 0.98288 1.00000
H1 H 0.43309 0.92460 0.50849 1.00000
H2 H 0.22860 0.74596 0.48264 1.00000
H3 H 0.06839 0.57122 0.49717 1.00000
H4 H 0.58389 0.07540 0.50849 1.00000
H5 H 0.73667 0.25404 0.48264 1.00000
H6 H 0.92594 0.42878 0.49717 1.00000
H7 H 0.12567 1.00000 0.12567 1.00000
Pd1 Pd 0.85680 0.87470 0.98211 1.00000
Pd2 Pd 0.10741 0.12530 0.98211 1.00000
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