Cd2BiPb6
Alexandria ALEXAlex-ID: agm005652283 · 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
AB2C6_645_spg15
Cd Bi Pb
2023-07-06 16:15:49.450812
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652283).
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 agm005652283
data_agm005652283
_cell_length_a 5.92003
_cell_length_b 9.88100
_cell_length_c 9.88100
_cell_angle_alpha 71.73417
_cell_angle_beta 83.75113
_cell_angle_gamma 83.75112
_cell_volume 543.90057
_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 0.41010 0.53884 0.79242 1.00000
Cd2 Cd 0.08990 0.20758 0.46116 1.00000
Cd3 Cd 0.58990 0.46116 0.20758 1.00000
Cd4 Cd 0.91010 0.79242 0.53884 1.00000
Bi1 Bi 0.25000 0.12510 0.87490 1.00000
Bi2 Bi 0.75000 0.87490 0.12510 1.00000
Pb1 Pb 0.47131 0.67991 0.43752 1.00000
Pb2 Pb 0.02869 0.56248 0.32009 1.00000
Pb3 Pb 0.52869 0.32009 0.56248 1.00000
Pb4 Pb 0.97131 0.43752 0.67991 1.00000
Pb5 Pb 0.64900 0.10255 0.35313 1.00000
Pb6 Pb 0.85100 0.64687 0.89745 1.00000
Pb7 Pb 0.35100 0.89745 0.64687 1.00000
Pb8 Pb 0.14900 0.35313 0.10255 1.00000
Pb9 Pb 0.31021 0.75668 0.00969 1.00000
Pb10 Pb 0.18979 0.99031 0.24332 1.00000
Pb11 Pb 0.68979 0.24332 0.99031 1.00000
Pb12 Pb 0.81021 0.00969 0.75668 1.00000
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