Pb3(I2Br)2
Alexandria ALEXAlex-ID: agm005652955 · 空间群: P-6m2 (#187)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_147_spg156
PbI2 PbBr2
2023-06-26 18:37:36.806569
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652955).
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 agm005652955
data_agm005652955
_cell_length_a 4.42517
_cell_length_b 4.42517
_cell_length_c 23.66538
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 119.99999
_cell_volume 401.33300
_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 0.00000 1.00000 0.31910 1.00000
Pb2 Pb 1.00000 0.00000 0.68090 1.00000
Pb3 Pb 0.66667 0.33333 0.00000 1.00000
I1 I 0.66667 0.33333 0.40607 1.00000
I2 I 0.66667 0.33333 0.76782 1.00000
I3 I 0.66667 0.33333 0.23218 1.00000
I4 I 0.66667 0.33333 0.59393 1.00000
Br1 Br 1.00000 0.00000 0.92384 1.00000
Br2 Br 0.00000 1.00000 0.07616 1.00000
获取直接链接