MnH2Pd
Alexandria ALEXAlex-ID: agm005707669 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_8809_spg14
MnH2 MnHPd3 H4Pd
2023-07-09 22:11:09.472225
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005707669).
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 agm005707669
data_agm005707669
_cell_length_a 5.73490
_cell_length_b 5.12391
_cell_length_c 5.52747
_cell_angle_alpha 90.00000
_cell_angle_beta 62.96701
_cell_angle_gamma 90.00000
_cell_volume 144.67963
_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 0.86277 0.84130 0.88943 1.00000
Mn2 Mn 0.86277 0.65870 0.38943 1.00000
Mn3 Mn 0.13723 0.15870 0.11057 1.00000
Mn4 Mn 0.13723 0.34130 0.61057 1.00000
H1 H 0.65761 0.67864 0.21526 1.00000
H2 H 0.05010 0.83106 0.07706 1.00000
H3 H 0.34239 0.17864 0.28474 1.00000
H4 H 0.34239 0.32136 0.78474 1.00000
H5 H 0.94990 0.16894 0.92294 1.00000
H6 H 0.94990 0.33106 0.42294 1.00000
H7 H 0.05010 0.66894 0.57706 1.00000
H8 H 0.65761 0.82136 0.71526 1.00000
Pd1 Pd 0.64547 0.34875 0.10957 1.00000
Pd2 Pd 0.35453 0.84875 0.39043 1.00000
Pd3 Pd 0.35453 0.65125 0.89043 1.00000
Pd4 Pd 0.64547 0.15125 0.60957 1.00000
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