MnNbH6Pd
Alexandria ALEXAlex-ID: agm007019137 · 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
ABCD6_860_spg12
MnHPd3 MnH2 H4Pd NbH2
2024-10-15 10:38:12.527875
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007019137).
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 agm007019137
data_agm007019137
_cell_length_a 5.45200
_cell_length_b 5.45200
_cell_length_c 8.72044
_cell_angle_alpha 48.48581
_cell_angle_beta 48.48581
_cell_angle_gamma 61.44702
_cell_volume 144.98967
_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 0.50000 1.00000
Mn2 Mn 0.00000 0.00000 0.00000 1.00000
Nb1 Nb 0.36220 0.36220 0.97692 1.00000
Nb2 Nb 0.63780 0.63780 0.02308 1.00000
H1 H 0.43825 0.43825 0.38102 1.00000
H2 H 0.94776 0.94776 0.74012 1.00000
H3 H 0.83093 0.44095 0.79613 1.00000
H4 H 0.59322 0.93835 0.09200 1.00000
H5 H 0.93835 0.59322 0.09200 1.00000
H6 H 0.44095 0.83093 0.79613 1.00000
H7 H 0.56175 0.56175 0.61898 1.00000
H8 H 0.05224 0.05224 0.25988 1.00000
H9 H 0.16907 0.55905 0.20387 1.00000
H10 H 0.40678 0.06165 0.90800 1.00000
H11 H 0.06165 0.40678 0.90800 1.00000
H12 H 0.55905 0.16907 0.20387 1.00000
Pd1 Pd 0.50000 0.00000 0.50000 1.00000
Pd2 Pd 0.00000 0.50000 0.50000 1.00000
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