MgNb(H3Pd)2
Alexandria ALEXAlex-ID: agm007707530 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_13_spg15
Mg(HPd)2 NbH2 H2
2024-02-09 06:20:05
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007707530).
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 agm007707530
data_agm007707530
_cell_length_a 5.88518
_cell_length_b 5.88518
_cell_length_c 5.35003
_cell_angle_alpha 81.29072
_cell_angle_beta 81.29072
_cell_angle_gamma 95.54099
_cell_volume 179.69237
_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 0.16979 0.83021 0.75000 1.00000
Mg2 Mg 0.83021 0.16979 0.25000 1.00000
Nb1 Nb 0.58724 0.41276 0.75000 1.00000
Nb2 Nb 0.41276 0.58724 0.25000 1.00000
H1 H 0.61151 0.12826 0.59697 1.00000
H2 H 0.87174 0.38849 0.90303 1.00000
H3 H 0.38849 0.87174 0.40303 1.00000
H4 H 0.12826 0.61151 0.09697 1.00000
H5 H 0.81496 0.71989 0.65440 1.00000
H6 H 0.28011 0.18504 0.84560 1.00000
H7 H 0.18504 0.28011 0.34560 1.00000
H8 H 0.71989 0.81496 0.15440 1.00000
H9 H 0.46076 0.67156 0.88380 1.00000
H10 H 0.32844 0.53924 0.61620 1.00000
H11 H 0.53924 0.32844 0.11620 1.00000
H12 H 0.67156 0.46076 0.38380 1.00000
Pd1 Pd 0.93153 0.69656 0.33387 1.00000
Pd2 Pd 0.30344 0.06847 0.16613 1.00000
Pd3 Pd 0.06847 0.30344 0.66613 1.00000
Pd4 Pd 0.69656 0.93153 0.83387 1.00000
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