U(H2Pd)2
Alexandria ALEXAlex-ID: agm006553595 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_4860_spg1
U4H15 HPd UPd5
2024-02-27 18:54:50.169689
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006553595).
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
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# CIF generated by HEAS from Alexandria entry agm006553595
data_agm006553595
_cell_length_a 7.93745
_cell_length_b 7.93745
_cell_length_c 4.79910
_cell_angle_alpha 65.75740
_cell_angle_beta 65.75740
_cell_angle_gamma 118.80151
_cell_volume 156.60171
_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
U1 U 0.86439 0.09985 0.50008 1.00000
U2 U 0.09985 0.86439 0.00008 1.00000
H1 H 0.88393 0.43427 0.10140 1.00000
H2 H 0.53023 0.08065 0.89854 1.00000
H3 H 0.78926 0.71671 0.90112 1.00000
H4 H 0.08065 0.53023 0.39854 1.00000
H5 H 0.17491 0.24741 0.59895 1.00000
H6 H 0.24741 0.17491 0.09895 1.00000
H7 H 0.43427 0.88393 0.60140 1.00000
H8 H 0.71671 0.78926 0.40112 1.00000
Pd1 Pd 0.51640 0.44777 0.00001 1.00000
Pd2 Pd 0.71862 0.24593 0.99992 1.00000
Pd3 Pd 0.44777 0.51640 0.50001 1.00000
Pd4 Pd 0.24593 0.71862 0.49992 1.00000
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