Cu2H6PdPb
Alexandria ALEXAlex-ID: agm007707236 · 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_623_spg15
H2Pd3Pb CuH4 H6Pb Cu
2025-04-28 17:40:01
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007707236).
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 agm007707236
data_agm007707236
_cell_length_a 5.09140
_cell_length_b 6.69072
_cell_length_c 6.68704
_cell_angle_alpha 75.85338
_cell_angle_beta 75.32310
_cell_angle_gamma 75.32266
_cell_volume 209.18085
_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
Cu1 Cu 0.55030 0.32703 0.14851 1.00000
Cu2 Cu 0.94976 0.85153 0.67307 1.00000
Cu3 Cu 0.44970 0.67297 0.85149 1.00000
Cu4 Cu 0.05024 0.14847 0.32693 1.00000
H1 H 0.09340 0.86948 0.39984 1.00000
H2 H 0.40700 0.60019 0.13051 1.00000
H3 H 0.90660 0.13052 0.60016 1.00000
H4 H 0.59300 0.39981 0.86949 1.00000
H5 H 0.88278 0.20166 0.12909 1.00000
H6 H 0.61722 0.87074 0.79796 1.00000
H7 H 0.11722 0.79834 0.87091 1.00000
H8 H 0.38278 0.12926 0.20204 1.00000
H9 H 0.52403 0.35910 0.43262 1.00000
H10 H 0.97605 0.56715 0.64105 1.00000
H11 H 0.47597 0.64090 0.56738 1.00000
H12 H 0.02395 0.43285 0.35895 1.00000
Pd1 Pd 0.24997 0.58913 0.41088 1.00000
Pd2 Pd 0.75003 0.41087 0.58912 1.00000
Pb1 Pb 0.25003 0.18360 0.81617 1.00000
Pb2 Pb 0.74997 0.81640 0.18383 1.00000
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