NO2
Alexandria ALEXAlex-ID: agm005263123 · 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
AB2_2168_spg14
NO2
2023-05-05 07:26:45.970354
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005263123).
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 agm005263123
data_agm005263123
_cell_length_a 7.06798
_cell_length_b 4.27574
_cell_length_c 6.94484
_cell_angle_alpha 79.43943
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 206.32389
_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 0.58896 0.74425 0.68996 1.00000
N2 N 0.08896 0.25575 0.81004 1.00000
N3 N 0.41104 0.25575 0.31004 1.00000
N4 N 0.91104 0.74425 0.18996 1.00000
O1 O 0.99279 0.81325 0.32200 1.00000
O2 O 0.49279 0.18675 0.17800 1.00000
O3 O 0.00721 0.18675 0.67800 1.00000
O4 O 0.50721 0.81325 0.82200 1.00000
O5 O 0.05107 0.54181 0.07830 1.00000
O6 O 0.55107 0.45819 0.42170 1.00000
O7 O 0.94893 0.45819 0.92170 1.00000
O8 O 0.44893 0.54181 0.57830 1.00000
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