Mg2H5Pd2
Alexandria ALEXAlex-ID: agm007133786 · 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
A2B2C5_237_spg46
MgH6 Mg(HPd)2 MgPd
2024-08-14 02:34:10.714057
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007133786).
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 agm007133786
data_agm007133786
_cell_length_a 7.94159
_cell_length_b 7.94159
_cell_length_c 4.91844
_cell_angle_alpha 69.86134
_cell_angle_beta 69.86134
_cell_angle_gamma 36.45554
_cell_volume 171.78510
_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 0.87017 0.36092 0.63537 1.00000
Mg2 Mg 0.12983 0.63908 0.36463 1.00000
Mg3 Mg 0.36092 0.87017 0.13537 1.00000
Mg4 Mg 0.63908 0.12983 0.86463 1.00000
H1 H 0.32666 0.21039 0.17255 1.00000
H2 H 0.78961 0.67334 0.32745 1.00000
H3 H 0.21039 0.32666 0.67255 1.00000
H4 H 0.67334 0.78961 0.82745 1.00000
H5 H 0.94190 0.30587 0.10012 1.00000
H6 H 0.05810 0.69413 0.89988 1.00000
H7 H 0.30587 0.94190 0.60012 1.00000
H8 H 0.69413 0.05810 0.39988 1.00000
H9 H 0.50000 0.50000 0.00000 1.00000
H10 H 0.50000 0.50000 0.50000 1.00000
Pd1 Pd 0.00000 0.50000 0.00000 1.00000
Pd2 Pd 0.50000 0.00000 0.50000 1.00000
Pd3 Pd 0.77332 0.22668 0.25000 1.00000
Pd4 Pd 0.22668 0.77332 0.75000 1.00000
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