Ca2Ag5F12
Alexandria ALEXAlex-ID: agm005668555 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_277_spg12
Ag2F3 AgF2 CaF2
2023-06-23 05:48:48.172567
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005668555).
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 agm005668555
data_agm005668555
_cell_length_a 6.95127
_cell_length_b 7.02792
_cell_length_c 7.70545
_cell_angle_alpha 106.03214
_cell_angle_beta 89.99998
_cell_angle_gamma 119.63987
_cell_volume 310.22175
_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
Ca1 Ca 0.75151 1.00000 0.00000 1.00000
Ca2 Ca 0.24849 0.00000 1.00000 1.00000
Ag1 Ag 0.31114 0.62228 0.58181 1.00000
Ag2 Ag 0.26213 0.52426 0.04008 1.00000
Ag3 Ag 0.00000 0.00000 0.50000 1.00000
Ag4 Ag 0.73787 0.47574 0.95992 1.00000
Ag5 Ag 0.68886 0.37772 0.41819 1.00000
F1 F 0.95121 0.90242 0.14464 1.00000
F2 F 0.07363 0.60849 0.86109 1.00000
F3 F 0.53486 0.60849 0.86109 1.00000
F4 F 0.07699 0.75446 0.51053 1.00000
F5 F 0.67747 0.75446 0.51053 1.00000
F6 F 0.51167 0.02333 0.82003 1.00000
F7 F 0.48833 0.97667 0.17997 1.00000
F8 F 0.92301 0.24554 0.48947 1.00000
F9 F 0.32253 0.24554 0.48947 1.00000
F10 F 0.92637 0.39151 0.13891 1.00000
F11 F 0.46514 0.39151 0.13891 1.00000
F12 F 0.04879 0.09758 0.85536 1.00000
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