MgMn(H3Pd)2
Alexandria ALEXAlex-ID: agm007704153 · 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_420_spg15
Mg(HPd)2 MnH2 H2
2024-02-07 23:13:46
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007704153).
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 agm007704153
data_agm007704153
_cell_length_a 5.72098
_cell_length_b 5.72098
_cell_length_c 5.11081
_cell_angle_alpha 82.61108
_cell_angle_beta 82.61108
_cell_angle_gamma 96.08831
_cell_volume 163.22477
_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 0.18156 0.81844 0.25000 1.00000
Mg2 Mg 0.81844 0.18156 0.75000 1.00000
Mn1 Mn 0.58558 0.41442 0.25000 1.00000
Mn2 Mn 0.41442 0.58558 0.75000 1.00000
H1 H 0.61695 0.15016 0.12608 1.00000
H2 H 0.84984 0.38305 0.37392 1.00000
H3 H 0.38305 0.84984 0.87392 1.00000
H4 H 0.15016 0.61695 0.62608 1.00000
H5 H 0.81126 0.68119 0.18433 1.00000
H6 H 0.31881 0.18874 0.31567 1.00000
H7 H 0.18874 0.31881 0.81567 1.00000
H8 H 0.68119 0.81126 0.68433 1.00000
H9 H 0.47297 0.65552 0.40297 1.00000
H10 H 0.34448 0.52703 0.09703 1.00000
H11 H 0.52703 0.34448 0.59703 1.00000
H12 H 0.65552 0.47297 0.90297 1.00000
Pd1 Pd 0.91949 0.70667 0.83448 1.00000
Pd2 Pd 0.29333 0.08051 0.66552 1.00000
Pd3 Pd 0.08051 0.29333 0.16552 1.00000
Pd4 Pd 0.70667 0.91949 0.33448 1.00000
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