Ba3Cd6Pb5
Alexandria ALEXAlex-ID: agm005705372 · 空间群: Pmmn (#59)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B5C6_16_spg59
BaCdPb BaCd11 Ba(CdPb)2
2023-06-30 09:31:16.041906
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005705372).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005705372
data_agm005705372
_cell_length_a 5.02923
_cell_length_b 11.74872
_cell_length_c 14.89647
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 880.18809
_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 0.24505 0.68587 1.00000
Ba2 Ba 0.50000 0.75495 0.18587 1.00000
Ba3 Ba 0.50000 0.75495 0.81413 1.00000
Ba4 Ba 0.00000 0.24459 0.00000 1.00000
Ba5 Ba 0.50000 0.75541 0.50000 1.00000
Ba6 Ba 0.00000 0.24505 0.31413 1.00000
Cd1 Cd 0.00000 0.98002 0.85558 1.00000
Cd2 Cd 0.50000 0.01998 0.64442 1.00000
Cd3 Cd 0.50000 0.38209 0.83705 1.00000
Cd4 Cd 0.50000 0.54962 0.00000 1.00000
Cd5 Cd 0.00000 0.45038 0.50000 1.00000
Cd6 Cd 0.00000 0.61791 0.66295 1.00000
Cd7 Cd 0.00000 0.61791 0.33705 1.00000
Cd8 Cd 0.50000 0.96432 0.00000 1.00000
Cd9 Cd 0.00000 0.98002 0.14442 1.00000
Cd10 Cd 0.50000 0.38209 0.16295 1.00000
Cd11 Cd 0.00000 0.03568 0.50000 1.00000
Cd12 Cd 0.50000 0.01998 0.35558 1.00000
Pb1 Pb 0.00000 0.52456 0.85855 1.00000
Pb2 Pb 0.00000 0.87403 0.66390 1.00000
Pb3 Pb 0.00000 0.78018 1.00000 1.00000
Pb4 Pb 0.50000 0.47544 0.64145 1.00000
Pb5 Pb 0.50000 0.21982 0.50000 1.00000
Pb6 Pb 0.00000 0.52456 0.14145 1.00000
Pb7 Pb 0.50000 0.47544 0.35855 1.00000
Pb8 Pb 0.00000 0.87403 0.33610 1.00000
Pb9 Pb 0.50000 0.12597 0.83610 1.00000
Pb10 Pb 0.50000 0.12597 0.16390 1.00000
