Xe2NO2F13
Alexandria ALEXAlex-ID: agm005259459 · 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
AB2C2D13_3_spg12
Xe2NO2F13
2024-10-14 16:22:47
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259459).
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 agm005259459
data_agm005259459
_cell_length_a 9.15037
_cell_length_b 9.15037
_cell_length_c 9.01075
_cell_angle_alpha 85.19315
_cell_angle_beta 85.19315
_cell_angle_gamma 50.84841
_cell_volume 582.54571
_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 0.84351 0.84351 0.28814 1.00000
Xe2 Xe 0.39493 0.39493 0.77509 1.00000
Xe3 Xe 0.60507 0.60507 0.22491 1.00000
Xe4 Xe 0.15649 0.15649 0.71186 1.00000
N1 N 0.80462 0.80462 0.77902 1.00000
N2 N 0.19538 0.19538 0.22098 1.00000
O1 O 0.73591 0.73591 0.80528 1.00000
O2 O 0.87350 0.87350 0.75406 1.00000
O3 O 0.12650 0.12650 0.24594 1.00000
O4 O 0.26409 0.26409 0.19472 1.00000
F1 F 0.45227 0.12623 0.72487 1.00000
F2 F 0.73346 0.38184 0.37186 1.00000
F3 F 0.26654 0.61816 0.62814 1.00000
F4 F 0.05212 0.05212 0.84562 1.00000
F5 F 0.87377 0.54773 0.27513 1.00000
F6 F 0.79240 0.44159 0.05782 1.00000
F7 F 0.38184 0.73346 0.37186 1.00000
F8 F 0.61816 0.26654 0.62814 1.00000
F9 F 0.11639 0.60968 0.29237 1.00000
F10 F 0.92883 0.92883 0.43270 1.00000
F11 F 0.39032 0.88361 0.70763 1.00000
F12 F 0.12623 0.45227 0.72487 1.00000
F13 F 0.77864 0.77864 0.49823 1.00000
F14 F 0.19166 0.19166 0.93214 1.00000
F15 F 0.07117 0.07117 0.56730 1.00000
F16 F 0.54773 0.87377 0.27513 1.00000
F17 F 0.80834 0.80834 0.06786 1.00000
F18 F 0.94788 0.94788 0.15438 1.00000
F19 F 0.22136 0.22136 0.50177 1.00000
F20 F 0.88361 0.39032 0.70763 1.00000
F21 F 0.55841 0.20760 0.94218 1.00000
F22 F 0.44159 0.79240 0.05782 1.00000
F23 F 0.60968 0.11639 0.29237 1.00000
F24 F 0.20760 0.55841 0.94218 1.00000
F25 F 0.50910 0.50910 0.82989 1.00000
F26 F 0.49090 0.49090 0.17011 1.00000
