ZnAs2F8
Alexandria ALEXAlex-ID: agm005961379 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8_1600_spg15
AsF3 ZnF2
2023-09-27 07:39:04
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005961379).
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 agm005961379
data_agm005961379
_cell_length_a 5.84748
_cell_length_b 10.04902
_cell_length_c 6.78038
_cell_angle_alpha 75.36732
_cell_angle_beta 64.45587
_cell_angle_gamma 73.08530
_cell_volume 340.17657
_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
Zn1 Zn 0.32102 0.75000 0.25000 1.00000
Zn2 Zn 0.67898 0.25000 0.75000 1.00000
As1 As 0.95788 0.87605 0.87764 1.00000
As2 As 0.28844 0.37605 0.37764 1.00000
As3 As 0.71156 0.62395 0.62236 1.00000
As4 As 0.04212 0.12395 0.12236 1.00000
F1 F 0.47504 0.73949 0.50904 1.00000
F2 F 0.27828 0.95973 0.21648 1.00000
F3 F 0.81326 0.93932 0.13959 1.00000
F4 F 0.03382 0.24336 0.50114 1.00000
F5 F 0.18674 0.06068 0.86041 1.00000
F6 F 0.77831 0.25664 0.99886 1.00000
F7 F 0.96618 0.75664 0.49886 1.00000
F8 F 0.10783 0.43932 0.63959 1.00000
F9 F 0.22169 0.74336 0.00114 1.00000
F10 F 0.72357 0.76051 0.99096 1.00000
F11 F 0.54550 0.45973 0.71648 1.00000
F12 F 0.45450 0.54027 0.28352 1.00000
F13 F 0.27643 0.23949 0.00904 1.00000
F14 F 0.89217 0.56068 0.36041 1.00000
F15 F 0.52496 0.26051 0.49096 1.00000
F16 F 0.72172 0.04027 0.78352 1.00000
