AsPb5S4
Alexandria ALEXAlex-ID: agm006131908 · 空间群: I4/m (#87)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C5_3_spg79
As2Pb3 PbS As
2023-10-18 04:48:15
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006131908).
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 agm006131908
data_agm006131908
_cell_length_a 5.94636
_cell_length_b 7.35959
_cell_length_c 7.35959
_cell_angle_alpha 80.60699
_cell_angle_beta 66.17234
_cell_angle_gamma 66.17233
_cell_volume 269.51140
_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 0.00097 1.00000 0.00000 1.00000
Pb1 Pb 0.89933 0.40117 0.80174 1.00000
Pb2 Pb 0.30051 0.80174 0.59883 1.00000
Pb3 Pb 0.70107 0.19826 0.40117 1.00000
Pb4 Pb 0.10224 0.59883 0.19826 1.00000
Pb5 Pb 0.50102 1.00000 0.00000 1.00000
S1 S 0.39736 0.40132 0.80655 1.00000
S2 S 0.79867 0.80655 0.59868 1.00000
S3 S 0.20391 0.19345 0.40132 1.00000
S4 S 0.60523 0.59868 0.19345 1.00000
