BiPb2S2Cl3
Alexandria ALEXAlex-ID: agm007051908 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D3_87_spg14
PbCl2 PbS Bi2S3
2023-12-26 06:55:24.384089
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007051908).
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 agm007051908
data_agm007051908
_cell_length_a 7.17475
_cell_length_b 16.48090
_cell_length_c 8.75542
_cell_angle_alpha 90.00000
_cell_angle_beta 90.71028
_cell_angle_gamma 90.00000
_cell_volume 1035.21654
_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
Pb1 Pb 0.10562 0.22953 0.62392 1.00000
Pb2 Pb 0.89438 0.77047 0.37608 1.00000
Pb3 Pb 0.89438 0.72953 0.87608 1.00000
Pb4 Pb 0.10562 0.27047 0.12392 1.00000
Pb5 Pb 0.24736 0.52546 0.12899 1.00000
Pb6 Pb 0.75264 0.47454 0.87101 1.00000
Pb7 Pb 0.75264 0.02546 0.37101 1.00000
Pb8 Pb 0.24736 0.97454 0.62899 1.00000
S1 S 0.06640 0.59383 0.40292 1.00000
S2 S 0.93360 0.40617 0.59708 1.00000
S3 S 0.93360 0.09383 0.09708 1.00000
S4 S 0.06640 0.90617 0.90292 1.00000
S5 S 0.06005 0.57970 0.85342 1.00000
S6 S 0.93995 0.42030 0.14658 1.00000
S7 S 0.93995 0.07970 0.64658 1.00000
S8 S 0.06005 0.92030 0.35342 1.00000
Bi1 Bi 0.22285 0.50467 0.62175 1.00000
Bi2 Bi 0.77715 0.49533 0.37825 1.00000
Bi3 Bi 0.77715 0.00467 0.87825 1.00000
Bi4 Bi 0.22285 0.99533 0.12175 1.00000
Cl1 Cl 0.12856 0.73286 0.12697 1.00000
Cl2 Cl 0.87144 0.26714 0.87303 1.00000
Cl3 Cl 0.87144 0.23286 0.37303 1.00000
Cl4 Cl 0.12856 0.76714 0.62697 1.00000
Cl5 Cl 0.33868 0.10829 0.39615 1.00000
Cl6 Cl 0.66132 0.89171 0.60385 1.00000
Cl7 Cl 0.66132 0.60829 0.10385 1.00000
Cl8 Cl 0.33868 0.39171 0.89615 1.00000
Cl9 Cl 0.39797 0.09616 0.86795 1.00000
Cl10 Cl 0.60203 0.90384 0.13205 1.00000
Cl11 Cl 0.60203 0.59616 0.63205 1.00000
Cl12 Cl 0.39797 0.40384 0.36795 1.00000
