CuSbPd5
Alexandria ALEXAlex-ID: agm003759652 · 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
ABC5_362_spg15
Cu5SbPd6 SbPd5 Sb7Pd20
2022-04-19 16:06:04.450545
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003759652).
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 agm003759652
data_agm003759652
_cell_length_a 7.53657
_cell_length_b 7.53657
_cell_length_c 8.16199
_cell_angle_alpha 47.28619
_cell_angle_beta 47.28619
_cell_angle_gamma 73.34259
_cell_volume 237.00278
_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 0.00000 0.00000 0.00000 1.00000
Cu2 Cu 0.00000 0.00000 0.50000 1.00000
Sb1 Sb 0.55093 0.44907 0.25000 1.00000
Sb2 Sb 0.44907 0.55093 0.75000 1.00000
Pd1 Pd 0.68121 0.90024 0.00746 1.00000
Pd2 Pd 0.20817 0.53588 0.61840 1.00000
Pd3 Pd 0.90024 0.68121 0.50746 1.00000
Pd4 Pd 0.83114 0.16886 0.25000 1.00000
Pd5 Pd 0.46412 0.79183 0.88160 1.00000
Pd6 Pd 0.53588 0.20817 0.11840 1.00000
Pd7 Pd 0.16886 0.83114 0.75000 1.00000
Pd8 Pd 0.09976 0.31879 0.49254 1.00000
Pd9 Pd 0.79183 0.46412 0.38160 1.00000
Pd10 Pd 0.31879 0.09976 0.99254 1.00000
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