YMg(H3Pd)2
Alexandria ALEXAlex-ID: agm007707428 · 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
YH3 Mg(HPd)2 H2
2025-05-27 03:22:01
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007707428).
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 agm007707428
data_agm007707428
_cell_length_a 6.16086
_cell_length_b 6.16086
_cell_length_c 6.37406
_cell_angle_alpha 65.92644
_cell_angle_beta 114.07356
_cell_angle_gamma 94.90076
_cell_volume 200.72587
_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
Y1 Y 0.66132 0.66132 0.25000 1.00000
Y2 Y 0.33868 0.33868 0.75000 1.00000
Mg1 Mg 0.22633 0.22633 0.25000 1.00000
Mg2 Mg 0.77367 0.77367 0.75000 1.00000
H1 H 0.60232 0.90242 0.39212 1.00000
H2 H 0.90242 0.60232 0.10788 1.00000
H3 H 0.39768 0.09758 0.60788 1.00000
H4 H 0.09758 0.39768 0.89212 1.00000
H5 H 0.91054 0.28342 0.54470 1.00000
H6 H 0.28342 0.91054 0.95530 1.00000
H7 H 0.08946 0.71658 0.45530 1.00000
H8 H 0.71658 0.08946 0.04470 1.00000
H9 H 0.51374 0.34043 0.15165 1.00000
H10 H 0.34043 0.51374 0.34835 1.00000
H11 H 0.48626 0.65957 0.84835 1.00000
H12 H 0.65957 0.48626 0.65165 1.00000
Pd1 Pd 0.85650 0.22305 0.83410 1.00000
Pd2 Pd 0.22305 0.85650 0.66590 1.00000
Pd3 Pd 0.14350 0.77695 0.16590 1.00000
Pd4 Pd 0.77695 0.14350 0.33410 1.00000
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