Ag2BrCl
Alexandria ALEXAlex-ID: agm070907596 · 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
ABC2_11073_spg212
AgBr AgCl
2024-08-06 05:27:34.732942
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070907596).
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 agm070907596
data_agm070907596
_cell_length_a 12.21539
_cell_length_b 12.21539
_cell_length_c 12.21539
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1822.72699
_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 0.62678 0.56805 0.95425 1.00000
Ag2 Ag 0.87322 0.43195 0.45425 1.00000
Ag3 Ag 0.37322 0.06805 0.54575 1.00000
Ag4 Ag 0.12678 0.93195 0.04575 1.00000
Ag5 Ag 0.95425 0.62678 0.56805 1.00000
Ag6 Ag 0.45425 0.87322 0.43195 1.00000
Ag7 Ag 0.54575 0.37322 0.06805 1.00000
Ag8 Ag 0.04575 0.12678 0.93195 1.00000
Ag9 Ag 0.56805 0.95425 0.62678 1.00000
Ag10 Ag 0.43195 0.45425 0.87322 1.00000
Ag11 Ag 0.06805 0.54575 0.37322 1.00000
Ag12 Ag 0.93195 0.04575 0.12678 1.00000
Ag13 Ag 0.81805 0.37678 0.79575 1.00000
Ag14 Ag 0.68195 0.62322 0.29575 1.00000
Ag15 Ag 0.31805 0.12322 0.20425 1.00000
Ag16 Ag 0.18195 0.87678 0.70425 1.00000
Ag17 Ag 0.87678 0.70425 0.18195 1.00000
Ag18 Ag 0.12322 0.20425 0.31805 1.00000
Ag19 Ag 0.62322 0.29575 0.68195 1.00000
Ag20 Ag 0.37678 0.79575 0.81805 1.00000
Ag21 Ag 0.20425 0.31805 0.12322 1.00000
Ag22 Ag 0.70425 0.18195 0.87678 1.00000
Ag23 Ag 0.79575 0.81805 0.37678 1.00000
Ag24 Ag 0.29575 0.68195 0.62322 1.00000
Br1 Br 0.62500 0.50634 0.74366 1.00000
Br2 Br 0.87500 0.49366 0.24366 1.00000
Br3 Br 0.37500 0.00634 0.75634 1.00000
Br4 Br 0.12500 0.99366 0.25634 1.00000
Br5 Br 0.74366 0.62500 0.50634 1.00000
Br6 Br 0.24366 0.87500 0.49366 1.00000
Br7 Br 0.75634 0.37500 0.00634 1.00000
Br8 Br 0.25634 0.12500 0.99366 1.00000
Br9 Br 0.50634 0.74366 0.62500 1.00000
Br10 Br 0.49366 0.24366 0.87500 1.00000
Br11 Br 0.00634 0.75634 0.37500 1.00000
Br12 Br 0.99366 0.25634 0.12500 1.00000
Cl1 Cl 0.62500 0.91443 0.33557 1.00000
Cl2 Cl 0.87500 0.08557 0.83557 1.00000
Cl3 Cl 0.37500 0.41443 0.16443 1.00000
Cl4 Cl 0.12500 0.58557 0.66443 1.00000
Cl5 Cl 0.33557 0.62500 0.91443 1.00000
Cl6 Cl 0.83557 0.87500 0.08557 1.00000
Cl7 Cl 0.16443 0.37500 0.41443 1.00000
Cl8 Cl 0.66443 0.12500 0.58557 1.00000
Cl9 Cl 0.91443 0.33557 0.62500 1.00000
Cl10 Cl 0.08557 0.83557 0.87500 1.00000
Cl11 Cl 0.41443 0.16443 0.37500 1.00000
Cl12 Cl 0.58557 0.66443 0.12500 1.00000
