XeNO2F5
Alexandria ALEXAlex-ID: agm005262355 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_896_spg14
NO2F XeF4
2024-10-14 16:15:51
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005262355).
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 agm005262355
data_agm005262355
_cell_length_a 5.87533
_cell_length_b 6.75779
_cell_length_c 15.67930
_cell_angle_alpha 70.49124
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 586.79563
_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
Xe1 Xe 0.13874 0.35743 0.85412 1.00000
Xe2 Xe 0.36126 0.35743 0.35412 1.00000
Xe3 Xe 0.86126 0.64257 0.14588 1.00000
Xe4 Xe 0.63874 0.64257 0.64588 1.00000
N1 N 0.93381 0.12165 0.59410 1.00000
N2 N 0.56619 0.12165 0.09410 1.00000
N3 N 0.06619 0.87835 0.40590 1.00000
N4 N 0.43381 0.87835 0.90590 1.00000
O1 O 0.92802 0.20798 0.93702 1.00000
O2 O 0.57198 0.20798 0.43702 1.00000
O3 O 0.07198 0.79202 0.06298 1.00000
O4 O 0.42802 0.79202 0.56298 1.00000
O5 O 0.09058 0.12356 0.63344 1.00000
O6 O 0.40942 0.12356 0.13344 1.00000
O7 O 0.90942 0.87644 0.36656 1.00000
O8 O 0.59058 0.87644 0.86656 1.00000
F1 F 0.92922 0.36578 0.73858 1.00000
F2 F 0.57078 0.36578 0.23858 1.00000
F3 F 0.07078 0.63422 0.26142 1.00000
F4 F 0.42922 0.63422 0.76142 1.00000
F5 F 0.94689 0.62813 0.81970 1.00000
F6 F 0.55311 0.62813 0.31970 1.00000
F7 F 0.05311 0.37187 0.18030 1.00000
F8 F 0.44689 0.37187 0.68030 1.00000
F9 F 0.25399 0.51223 0.93922 1.00000
F10 F 0.24601 0.51223 0.43922 1.00000
F11 F 0.74601 0.48777 0.06078 1.00000
F12 F 0.75399 0.48777 0.56078 1.00000
F13 F 0.42580 0.18445 0.92905 1.00000
F14 F 0.07420 0.18445 0.42905 1.00000
F15 F 0.57420 0.81555 0.07095 1.00000
F16 F 0.92580 0.81555 0.57095 1.00000
F17 F 0.19245 0.07069 0.81894 1.00000
F18 F 0.30755 0.07069 0.31894 1.00000
F19 F 0.80755 0.92931 0.18106 1.00000
F20 F 0.69245 0.92931 0.68106 1.00000
