As3PPb6
Alexandria ALEXAlex-ID: agm070913360 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_2666_spg212
P7Pb Pb As2Pb3
2024-08-07 06:39:54.077044
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070913360).
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 agm070913360
data_agm070913360
_cell_length_a 11.61589
_cell_length_b 11.61589
_cell_length_c 11.61589
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1567.32060
_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
As1 As 0.12500 0.78446 0.46554 1.00000
As2 As 0.37500 0.21554 0.96554 1.00000
As3 As 0.87500 0.28446 0.03446 1.00000
As4 As 0.62500 0.71554 0.53446 1.00000
As5 As 0.46554 0.12500 0.78446 1.00000
As6 As 0.96554 0.37500 0.21554 1.00000
As7 As 0.03446 0.87500 0.28446 1.00000
As8 As 0.53446 0.62500 0.71554 1.00000
As9 As 0.78446 0.46554 0.12500 1.00000
As10 As 0.21554 0.96554 0.37500 1.00000
As11 As 0.28446 0.03446 0.87500 1.00000
As12 As 0.71554 0.53446 0.62500 1.00000
P1 P 0.12500 0.12500 0.12500 1.00000
P2 P 0.37500 0.87500 0.62500 1.00000
P3 P 0.87500 0.62500 0.37500 1.00000
P4 P 0.62500 0.37500 0.87500 1.00000
Pb1 Pb 0.79233 0.85782 0.37635 1.00000
Pb2 Pb 0.70767 0.14218 0.87635 1.00000
Pb3 Pb 0.20767 0.35782 0.12365 1.00000
Pb4 Pb 0.29233 0.64218 0.62365 1.00000
Pb5 Pb 0.37635 0.79233 0.85782 1.00000
Pb6 Pb 0.87635 0.70767 0.14218 1.00000
Pb7 Pb 0.12365 0.20767 0.35782 1.00000
Pb8 Pb 0.62365 0.29233 0.64218 1.00000
Pb9 Pb 0.85782 0.37635 0.79233 1.00000
Pb10 Pb 0.14218 0.87635 0.70767 1.00000
Pb11 Pb 0.35782 0.12365 0.20767 1.00000
Pb12 Pb 0.64218 0.62365 0.29233 1.00000
Pb13 Pb 0.10782 0.54233 0.37365 1.00000
Pb14 Pb 0.39218 0.45767 0.87365 1.00000
Pb15 Pb 0.60782 0.95767 0.62635 1.00000
Pb16 Pb 0.89218 0.04233 0.12635 1.00000
Pb17 Pb 0.04233 0.12635 0.89218 1.00000
Pb18 Pb 0.95767 0.62635 0.60782 1.00000
Pb19 Pb 0.45767 0.87365 0.39218 1.00000
Pb20 Pb 0.54233 0.37365 0.10782 1.00000
Pb21 Pb 0.62635 0.60782 0.95767 1.00000
Pb22 Pb 0.12635 0.89218 0.04233 1.00000
Pb23 Pb 0.37365 0.10782 0.54233 1.00000
Pb24 Pb 0.87365 0.39218 0.45767 1.00000
