Ag3Pb2BrCl6
Alexandria ALEXAlex-ID: agm071559965 · 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
AB2C3D6_634_spg212
AgCl AgBr PbCl2
2024-09-09 16:39:15.056200
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071559965).
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 agm071559965
data_agm071559965
_cell_length_a 12.17176
_cell_length_b 12.17176
_cell_length_c 12.17176
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1803.26572
_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
Ag1 Ag 0.62500 0.22376 0.02624 1.00000
Ag2 Ag 0.87500 0.77624 0.52624 1.00000
Ag3 Ag 0.37500 0.72376 0.47376 1.00000
Ag4 Ag 0.12500 0.27624 0.97376 1.00000
Ag5 Ag 0.02624 0.62500 0.22376 1.00000
Ag6 Ag 0.52624 0.87500 0.77624 1.00000
Ag7 Ag 0.47376 0.37500 0.72376 1.00000
Ag8 Ag 0.97376 0.12500 0.27624 1.00000
Ag9 Ag 0.22376 0.02624 0.62500 1.00000
Ag10 Ag 0.77624 0.52624 0.87500 1.00000
Ag11 Ag 0.72376 0.47376 0.37500 1.00000
Ag12 Ag 0.27624 0.97376 0.12500 1.00000
Pb1 Pb 0.83133 0.83133 0.83133 1.00000
Pb2 Pb 0.66867 0.16867 0.33133 1.00000
Pb3 Pb 0.16867 0.33133 0.66867 1.00000
Pb4 Pb 0.33133 0.66867 0.16867 1.00000
Pb5 Pb 0.08133 0.58133 0.91867 1.00000
Pb6 Pb 0.41867 0.41867 0.41867 1.00000
Pb7 Pb 0.58133 0.91867 0.08133 1.00000
Pb8 Pb 0.91867 0.08133 0.58133 1.00000
Br1 Br 0.12500 0.12500 0.12500 1.00000
Br2 Br 0.37500 0.87500 0.62500 1.00000
Br3 Br 0.87500 0.62500 0.37500 1.00000
Br4 Br 0.62500 0.37500 0.87500 1.00000
Cl1 Cl 0.60656 0.35588 0.22765 1.00000
Cl2 Cl 0.89344 0.64412 0.72765 1.00000
Cl3 Cl 0.39344 0.85588 0.27235 1.00000
Cl4 Cl 0.10656 0.14412 0.77235 1.00000
Cl5 Cl 0.22765 0.60656 0.35588 1.00000
Cl6 Cl 0.72765 0.89344 0.64412 1.00000
Cl7 Cl 0.27235 0.39344 0.85588 1.00000
Cl8 Cl 0.77235 0.10656 0.14412 1.00000
Cl9 Cl 0.35588 0.22765 0.60656 1.00000
Cl10 Cl 0.64412 0.72765 0.89344 1.00000
Cl11 Cl 0.85588 0.27235 0.39344 1.00000
Cl12 Cl 0.14412 0.77235 0.10656 1.00000
Cl13 Cl 0.60588 0.35656 0.52235 1.00000
Cl14 Cl 0.89412 0.64344 0.02235 1.00000
Cl15 Cl 0.10588 0.14344 0.47765 1.00000
Cl16 Cl 0.39412 0.85656 0.97765 1.00000
Cl17 Cl 0.85656 0.97765 0.39412 1.00000
Cl18 Cl 0.14344 0.47765 0.10588 1.00000
Cl19 Cl 0.64344 0.02235 0.89412 1.00000
Cl20 Cl 0.35656 0.52235 0.60588 1.00000
Cl21 Cl 0.47765 0.10588 0.14344 1.00000
Cl22 Cl 0.97765 0.39412 0.85656 1.00000
Cl23 Cl 0.52235 0.60588 0.35656 1.00000
Cl24 Cl 0.02235 0.89412 0.64344 1.00000
