C2N2O5
Alexandria ALEXAlex-ID: agm005249019 · 空间群: P2_12_12 (#18)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_142_spg1
N2O CO2
2023-05-07 14:22:19.682814
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005249019).
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 agm005249019
data_agm005249019
_cell_length_a 3.72031
_cell_length_b 8.54220
_cell_length_c 11.02893
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 350.49532
_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 0.97739 0.47507 0.67851 1.00000
C2 C 0.97739 0.52493 0.32149 1.00000
C3 C 0.02261 0.02493 0.17851 1.00000
C4 C 0.02261 0.97507 0.82149 1.00000
N1 N 0.64688 0.37836 0.94551 1.00000
N2 N 0.64688 0.62164 0.05449 1.00000
N3 N 0.35312 0.12164 0.44551 1.00000
N4 N 0.35312 0.87836 0.55449 1.00000
O1 O 0.13459 0.56138 0.74262 1.00000
O2 O 0.13459 0.43862 0.25738 1.00000
O3 O 0.86541 0.93862 0.24262 1.00000
O4 O 0.86541 0.06138 0.75738 1.00000
O5 O 0.82061 0.38922 0.61422 1.00000
O6 O 0.82061 0.61078 0.38578 1.00000
O7 O 0.17939 0.11078 0.11422 1.00000
O8 O 0.17939 0.88922 0.88578 1.00000
O9 O 0.35320 0.00000 0.50000 1.00000
O10 O 0.64680 0.50000 0.00000 1.00000
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