Mg(H3Pd)2
Alexandria ALEXAlex-ID: agm007015934 · 空间群: Ima2 (#46)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1476_spg227
Mg(HPd)2 H2
2025-05-27 03:21:08
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007015934).
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 agm007015934
data_agm007015934
_cell_length_a 6.16397
_cell_length_b 6.16397
_cell_length_c 6.16397
_cell_angle_alpha 102.29741
_cell_angle_beta 105.43431
_cell_angle_gamma 121.39133
_cell_volume 174.22811
_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 0.41776 0.60162 0.51938 1.00000
Mg2 Mg 0.58224 0.10162 0.18386 1.00000
H1 H 0.78353 0.23929 0.52283 1.00000
H2 H 0.36755 0.28636 0.15390 1.00000
H3 H 0.88237 0.22427 0.01229 1.00000
H4 H 0.32718 0.29779 0.69794 1.00000
H5 H 0.28802 0.62992 0.01229 1.00000
H6 H 0.90015 0.87076 0.69794 1.00000
H7 H 0.21647 0.73929 0.45576 1.00000
H8 H 0.63245 0.78636 0.91881 1.00000
H9 H 0.09985 0.79779 0.97060 1.00000
H10 H 0.71198 0.72427 0.34190 1.00000
H11 H 0.67282 0.37076 0.97060 1.00000
H12 H 0.11763 0.12992 0.34190 1.00000
Pd1 Pd 0.50000 0.51934 0.01934 1.00000
Pd2 Pd 0.00000 0.01934 0.01934 1.00000
Pd3 Pd 0.95697 0.07822 0.53519 1.00000
Pd4 Pd 0.04303 0.57822 0.12125 1.00000
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