LaBeZnPd6
Alexandria ALEXAlex-ID: agm005073781 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_132_spg74
Zn3Pd5 Be3Pd5 LaPd3 La2BePd6
2022-08-06 09:15:56.011549
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005073781).
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 agm005073781
data_agm005073781
_cell_length_a 5.97649
_cell_length_b 9.16080
_cell_length_c 7.90350
_cell_angle_alpha 125.41820
_cell_angle_beta 112.21551
_cell_angle_gamma 90.00000
_cell_volume 312.38724
_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
La1 La 0.81578 0.56578 0.63156 1.00000
La2 La 0.18422 0.43422 0.36844 1.00000
Be1 Be 0.50000 0.50000 0.00000 1.00000
Be2 Be 0.50000 0.00000 0.00000 1.00000
Zn1 Zn 0.50000 0.00000 0.50000 1.00000
Zn2 Zn 0.00000 0.00000 0.50000 1.00000
Pd1 Pd 0.45333 0.70333 0.90667 1.00000
Pd2 Pd 0.94184 0.19184 0.88368 1.00000
Pd3 Pd 0.88851 0.11784 0.25677 1.00000
Pd4 Pd 0.36826 0.63893 0.25677 1.00000
Pd5 Pd 0.36826 0.11784 0.25677 1.00000
Pd6 Pd 0.88851 0.63893 0.25677 1.00000
Pd7 Pd 0.54667 0.29667 0.09333 1.00000
Pd8 Pd 0.05816 0.80816 0.11632 1.00000
Pd9 Pd 0.11149 0.88216 0.74323 1.00000
Pd10 Pd 0.63174 0.36107 0.74323 1.00000
Pd11 Pd 0.63174 0.88216 0.74323 1.00000
Pd12 Pd 0.11149 0.36107 0.74323 1.00000
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