Cu6GePd12
Alexandria ALEXAlex-ID: agm006118912 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C12_73_spg166
CuPd2 Cu2GePd5 Cu5GePd6
2023-08-25 17:23:11.136974
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006118912).
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 agm006118912
data_agm006118912
_cell_length_a 6.73869
_cell_length_b 7.20777
_cell_length_c 7.20777
_cell_angle_alpha 69.24819
_cell_angle_beta 71.84190
_cell_angle_gamma 108.15810
_cell_volume 273.74024
_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 0.42049 0.47233 0.21206 1.00000
Cu2 Cu 0.05184 0.68440 0.52767 1.00000
Cu3 Cu 0.36745 0.78794 0.68440 1.00000
Cu4 Cu 0.57951 0.52767 0.78794 1.00000
Cu5 Cu 0.94816 0.31560 0.47233 1.00000
Cu6 Cu 0.63255 0.21206 0.31560 1.00000
Ge1 Ge 0.00000 0.00000 0.00000 1.00000
Pd1 Pd 0.52456 0.84368 0.26804 1.00000
Pd2 Pd 0.68088 0.88829 0.84368 1.00000
Pd3 Pd 0.79259 0.26804 0.88829 1.00000
Pd4 Pd 0.47544 0.15632 0.73196 1.00000
Pd5 Pd 0.31912 0.11171 0.15632 1.00000
Pd6 Pd 0.20741 0.73196 0.11171 1.00000
Pd7 Pd 0.26119 0.42370 0.62943 1.00000
Pd8 Pd 0.10938 0.37057 0.05313 1.00000
Pd9 Pd 0.16251 0.05313 0.57630 1.00000
Pd10 Pd 0.73881 0.57630 0.37057 1.00000
Pd11 Pd 0.89062 0.62943 0.94687 1.00000
Pd12 Pd 0.83749 0.94687 0.42370 1.00000
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