CdH4PdRu
Alexandria ALEXAlex-ID: agm007656743 · 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
ABCD4_822_spg11
H8Ru3 H2 CdPd
2024-07-02 09:03:40.502299
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007656743).
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 agm007656743
data_agm007656743
_cell_length_a 5.39073
_cell_length_b 5.39430
_cell_length_c 7.60649
_cell_angle_alpha 114.01592
_cell_angle_beta 97.57810
_cell_angle_gamma 128.39671
_cell_volume 133.54604
_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
Cd1 Cd 0.98980 0.06888 0.77950 1.00000
Cd2 Cd 0.01020 0.93112 0.22050 1.00000
H1 H 0.73283 0.23378 0.49981 1.00000
H2 H 0.26717 0.76622 0.50019 1.00000
H3 H 0.55999 0.20964 0.84989 1.00000
H4 H 0.99027 0.63961 0.85016 1.00000
H5 H 0.42719 0.35491 0.14128 1.00000
H6 H 0.57281 0.64509 0.85872 1.00000
H7 H 0.00973 0.36039 0.14984 1.00000
H8 H 0.44001 0.79036 0.15011 1.00000
Pd1 Pd 0.72913 0.35519 0.29193 1.00000
Pd2 Pd 0.27087 0.64481 0.70807 1.00000
Ru1 Ru 0.46476 0.70462 0.33419 1.00000
Ru2 Ru 0.53524 0.29538 0.66581 1.00000
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