Ba(Cd3Pd)4
Alexandria ALEXAlex-ID: agm003589846 · 空间群: Im-3 (#204)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C12_67_spg204
BaCd9Pd2 Cd2Pd CdPd
2022-04-04 02:05:39.694827
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003589846).
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 agm003589846
data_agm003589846
_cell_length_a 8.33271
_cell_length_b 8.33271
_cell_length_c 8.33271
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 445.38679
_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
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
Cd1 Cd 0.83357 0.34677 0.18035 1.00000
Cd2 Cd 0.34677 0.51320 0.16643 1.00000
Cd3 Cd 0.81965 0.16643 0.65323 1.00000
Cd4 Cd 0.34677 0.18035 0.83357 1.00000
Cd5 Cd 0.18035 0.83357 0.34677 1.00000
Cd6 Cd 0.65323 0.48680 0.83357 1.00000
Cd7 Cd 0.51320 0.16643 0.34677 1.00000
Cd8 Cd 0.48680 0.83357 0.65323 1.00000
Cd9 Cd 0.65323 0.81965 0.16643 1.00000
Cd10 Cd 0.83357 0.65323 0.48680 1.00000
Cd11 Cd 0.16643 0.34677 0.51320 1.00000
Cd12 Cd 0.16643 0.65323 0.81965 1.00000
Pd1 Pd 0.00000 0.50000 0.00000 1.00000
Pd2 Pd 0.50000 0.00000 0.00000 1.00000
Pd3 Pd 0.50000 0.50000 0.50000 1.00000
Pd4 Pd 0.00000 0.00000 0.50000 1.00000
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