H4N2O3
Alexandria ALEXAlex-ID: agm005502858 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_668_spg5
N2O H2O
2023-03-19 13:19:34.986747
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005502858).
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
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# CIF generated by HEAS from Alexandria entry agm005502858
data_agm005502858
_cell_length_a 4.49851
_cell_length_b 4.49851
_cell_length_c 4.53650
_cell_angle_alpha 83.97930
_cell_angle_beta 83.97930
_cell_angle_gamma 82.18856
_cell_volume 90.06622
_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
H1 H 0.75692 0.24308 0.00000 1.00000
H2 H 0.30447 0.69553 0.00000 1.00000
H3 H 0.63808 0.89446 0.36448 1.00000
H4 H 0.10554 0.36192 0.63552 1.00000
N1 N 0.93668 0.06332 0.00000 1.00000
N2 N 0.40876 0.59124 0.50000 1.00000
O1 O 0.47053 0.52947 0.00000 1.00000
O2 O 0.42640 0.88667 0.44979 1.00000
O3 O 0.11333 0.57360 0.55021 1.00000
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