CNF
Alexandria ALEXAlex-ID: agm005690279 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_10806_spg62
C N2 CF4
2023-06-17 03:32:50.281018
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690279).
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 agm005690279
data_agm005690279
_cell_length_a 4.23322
_cell_length_b 6.06232
_cell_length_c 5.99032
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 153.73050
_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
C1 C 0.49999 0.83366 0.50034 1.00000
C2 C 0.50001 0.33366 0.99966 1.00000
C3 C 0.99999 0.66634 0.49966 1.00000
C4 C 0.00001 0.16634 0.00034 1.00000
N1 N 0.81256 0.83889 0.50029 1.00000
N2 N 0.18744 0.33889 0.99971 1.00000
N3 N 0.31256 0.66111 0.49971 1.00000
N4 N 0.68744 0.16111 0.00029 1.00000
F1 F 0.87936 0.45935 0.49878 1.00000
F2 F 0.12064 0.95935 0.00122 1.00000
F3 F 0.37936 0.04065 0.50122 1.00000
F4 F 0.62064 0.54065 0.99878 1.00000
获取直接链接