Cd(Pd3Au2)2
Alexandria ALEXAlex-ID: agm003661582 · 空间群: I-42m (#121)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C6_181_spg121
Cd(Pd2Au)2 PdAu
2022-04-08 12:22:35.447113
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003661582).
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}
}
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# CIF generated by HEAS from Alexandria entry agm003661582
data_agm003661582
_cell_length_a 6.99992
_cell_length_b 6.99992
_cell_length_c 6.99992
_cell_angle_alpha 78.35534
_cell_angle_beta 126.93586
_cell_angle_gamma 126.93586
_cell_volume 212.21550
_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 0.00000 0.00000 0.00000 1.00000
Pd1 Pd 0.00000 0.75611 0.44170 1.00000
Pd2 Pd 0.00000 0.44170 0.75611 1.00000
Pd3 Pd 0.68559 0.24389 0.24389 1.00000
Pd4 Pd 0.50000 0.00000 0.50000 1.00000
Pd5 Pd 0.31441 0.55830 0.55830 1.00000
Pd6 Pd 0.50000 0.50000 0.00000 1.00000
Au1 Au 0.00000 0.07565 0.58925 1.00000
Au2 Au 0.48640 0.41075 0.41075 1.00000
Au3 Au 0.00000 0.58925 0.07565 1.00000
Au4 Au 0.51360 0.92435 0.92435 1.00000
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