Mg(H5Pd2)2
Alexandria ALEXAlex-ID: agm006525428 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C10_37_spg12
H4Pd Mg(HPd)2
2024-02-26 10:33:56
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006525428).
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 agm006525428
data_agm006525428
_cell_length_a 2.91801
_cell_length_b 4.43726
_cell_length_c 11.86906
_cell_angle_alpha 93.79360
_cell_angle_beta 75.40348
_cell_angle_gamma 108.19536
_cell_volume 141.27052
_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 0.00000 0.00000 0.00000 1.00000
H1 H 0.85328 0.07923 0.17966 1.00000
H2 H 0.24919 0.62163 0.55729 1.00000
H3 H 0.07752 0.86553 0.35024 1.00000
H4 H 0.69569 0.29925 0.94846 1.00000
H5 H 0.44155 0.41721 0.76249 1.00000
H6 H 0.30431 0.70075 0.05154 1.00000
H7 H 0.75081 0.37837 0.44271 1.00000
H8 H 0.55845 0.58279 0.23751 1.00000
H9 H 0.14672 0.92077 0.82034 1.00000
H10 H 0.92248 0.13447 0.64976 1.00000
Pd1 Pd 0.78418 0.17046 0.80206 1.00000
Pd2 Pd 0.59411 0.38991 0.60118 1.00000
Pd3 Pd 0.40589 0.61009 0.39882 1.00000
Pd4 Pd 0.21582 0.82954 0.19794 1.00000
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