NClO4
Alexandria ALEXAlex-ID: agm005252850 · 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
ABC4_911_spg62
ClO2 NO2
2023-05-09 21:18:27.859787
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005252850).
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 agm005252850
data_agm005252850
_cell_length_a 5.73819
_cell_length_b 8.59190
_cell_length_c 8.96473
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 441.97893
_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
N1 N 0.25000 0.75989 0.61911 1.00000
N2 N 0.25000 0.74011 0.11911 1.00000
N3 N 0.75000 0.24011 0.38089 1.00000
N4 N 0.75000 0.25989 0.88089 1.00000
Cl1 Cl 0.25000 0.30398 0.88816 1.00000
Cl2 Cl 0.25000 0.19602 0.38816 1.00000
Cl3 Cl 0.75000 0.69602 0.11184 1.00000
Cl4 Cl 0.75000 0.80398 0.61184 1.00000
O1 O 0.25000 0.39861 0.75751 1.00000
O2 O 0.25000 0.10139 0.25751 1.00000
O3 O 0.75000 0.60139 0.24249 1.00000
O4 O 0.75000 0.89861 0.74249 1.00000
O5 O 0.25000 0.38956 0.02468 1.00000
O6 O 0.25000 0.11044 0.52468 1.00000
O7 O 0.75000 0.61044 0.97532 1.00000
O8 O 0.75000 0.88956 0.47532 1.00000
O9 O 0.04707 0.18662 0.88485 1.00000
O10 O 0.45293 0.31338 0.38485 1.00000
O11 O 0.54707 0.81338 0.11515 1.00000
O12 O 0.95293 0.68662 0.61515 1.00000
O13 O 0.95293 0.81338 0.11515 1.00000
O14 O 0.54707 0.68662 0.61515 1.00000
O15 O 0.45293 0.18662 0.88485 1.00000
O16 O 0.04707 0.31338 0.38485 1.00000
