UCd(H3Pd)2
Alexandria ALEXAlex-ID: agm007458111 · 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
ABC2D6_556_spg15
Cd(HPd)2 U4H15 H4Pd CdPd
2025-05-27 04:23:54
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007458111).
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 agm007458111
data_agm007458111
_cell_length_a 6.29932
_cell_length_b 6.29932
_cell_length_c 5.78875
_cell_angle_alpha 79.46612
_cell_angle_beta 100.53388
_cell_angle_gamma 72.89347
_cell_volume 208.88944
_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 0.16835 0.16835 0.25000 1.00000
U2 U 0.83165 0.83165 0.75000 1.00000
Cd1 Cd 0.64617 0.64617 0.25000 1.00000
Cd2 Cd 0.35383 0.35383 0.75000 1.00000
H1 H 0.55933 0.97968 0.38411 1.00000
H2 H 0.97968 0.55933 0.11589 1.00000
H3 H 0.44067 0.02032 0.61589 1.00000
H4 H 0.02032 0.44067 0.88411 1.00000
H5 H 0.84059 0.16928 0.44371 1.00000
H6 H 0.16928 0.84059 0.05629 1.00000
H7 H 0.15941 0.83072 0.55629 1.00000
H8 H 0.83072 0.15941 0.94371 1.00000
H9 H 0.42843 0.32304 0.10540 1.00000
H10 H 0.32304 0.42843 0.39460 1.00000
H11 H 0.57157 0.67696 0.89460 1.00000
H12 H 0.67696 0.57157 0.60540 1.00000
Pd1 Pd 0.90366 0.30599 0.67092 1.00000
Pd2 Pd 0.30599 0.90366 0.82908 1.00000
Pd3 Pd 0.09634 0.69401 0.32908 1.00000
Pd4 Pd 0.69401 0.09634 0.17092 1.00000
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