K3Ag2Cl3F2
Alexandria ALEXAlex-ID: agm004487702 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C3D3_0_spg139
AgCl K2AgCl3 KF
2022-06-17 12:51:17.552768
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004487702).
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
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# CIF generated by HEAS from Alexandria entry agm004487702
data_agm004487702
_cell_length_a 4.57137
_cell_length_b 4.57137
_cell_length_c 13.17454
_cell_angle_alpha 99.99096
_cell_angle_beta 99.99096
_cell_angle_gamma 90.00000
_cell_volume 266.89889
_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
K1 K 0.87832 0.87832 0.75664 1.00000
K2 K 0.50000 0.50000 0.00000 1.00000
K3 K 0.12168 0.12168 0.24336 1.00000
Ag1 Ag 0.75000 0.25000 0.50000 1.00000
Ag2 Ag 0.25000 0.75000 0.50000 1.00000
Cl1 Cl 0.62829 0.62829 0.25658 1.00000
Cl2 Cl 0.37171 0.37171 0.74342 1.00000
Cl3 Cl 0.00000 0.00000 0.00000 1.00000
F1 F 0.77773 0.77773 0.55546 1.00000
F2 F 0.22227 0.22227 0.44454 1.00000
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