MnH6Pd7
Alexandria ALEXAlex-ID: agm006558449 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C7_116_spg1
MnHPd3 H4Pd HPd
2024-05-09 21:36:55.793369
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006558449).
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 agm006558449
data_agm006558449
_cell_length_a 4.75275
_cell_length_b 5.21157
_cell_length_c 6.85059
_cell_angle_alpha 82.54664
_cell_angle_beta 109.44177
_cell_angle_gamma 114.11041
_cell_volume 146.04590
_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 0.99419 0.04065 0.02465 1.00000
H1 H 0.05357 0.67717 0.78223 1.00000
H2 H 0.61412 0.64444 0.30595 1.00000
H3 H 0.21910 0.79864 0.17027 1.00000
H4 H 0.54977 0.05114 0.56417 1.00000
H5 H 0.41854 0.39663 0.76640 1.00000
H6 H 0.96680 0.36388 0.27152 1.00000
Pd1 Pd 0.62654 0.02554 0.25811 1.00000
Pd2 Pd 0.96540 0.33706 0.68294 1.00000
Pd3 Pd 0.68519 0.73985 0.66952 1.00000
Pd4 Pd 0.50603 0.52159 0.03007 1.00000
Pd5 Pd 0.32973 0.30414 0.39581 1.00000
Pd6 Pd 0.04947 0.71229 0.37199 1.00000
Pd7 Pd 0.38602 0.02249 0.79981 1.00000
获取直接链接