Mn(HPd)5
Alexandria ALEXAlex-ID: agm006528443 · 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
AB5C5_17_spg5
MnHPd3 H4Pd HPd
2024-02-28 01:03:21.189546
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006528443).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006528443
data_agm006528443
_cell_length_a 5.03948
_cell_length_b 5.03948
_cell_length_c 5.81161
_cell_angle_alpha 72.54384
_cell_angle_beta 72.54384
_cell_angle_gamma 47.62988
_cell_volume 103.01464
_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
Mn1 Mn 0.00000 0.00000 0.00000 1.00000
H1 H 0.82345 0.82345 0.82226 1.00000
H2 H 0.83630 0.83630 0.37393 1.00000
H3 H 0.50000 0.50000 0.00000 1.00000
H4 H 0.16370 0.16370 0.62607 1.00000
H5 H 0.17655 0.17655 0.17774 1.00000
Pd1 Pd 0.66341 0.66341 0.67147 1.00000
Pd2 Pd 0.66348 0.66348 0.16233 1.00000
Pd3 Pd 0.00000 0.00000 0.50000 1.00000
Pd4 Pd 0.33652 0.33652 0.83767 1.00000
Pd5 Pd 0.33659 0.33659 0.32853 1.00000
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