Mg2MnH6Pd
Alexandria ALEXAlex-ID: agm007407440 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_379_spg139
Mg(HPd)2 MnH2 MgH6 Mg3MnH7
2025-05-27 03:05:50
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007407440).
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 agm007407440
data_agm007407440
_cell_length_a 5.11755
_cell_length_b 4.86542
_cell_length_c 4.86523
_cell_angle_alpha 81.09597
_cell_angle_beta 122.57789
_cell_angle_gamma 122.57077
_cell_volume 84.45433
_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 0.47907 0.28062 0.75950 1.00000
Mg2 Mg 0.47938 0.76011 0.28011 1.00000
Mn1 Mn 0.98216 0.96941 0.96913 1.00000
H1 H 0.93660 0.65575 0.18068 1.00000
H2 H 0.62325 0.93410 0.93354 1.00000
H3 H 0.93666 0.18144 0.65584 1.00000
H4 H 0.14031 0.25283 0.25234 1.00000
H5 H 0.42015 0.15769 0.15725 1.00000
H6 H 0.85292 0.68419 0.68357 1.00000
Pd1 Pd 0.14745 0.62781 0.62701 1.00000
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