H6N2O
Alexandria ALEXAlex-ID: agm005272587 · 空间群: P3_121 (#152)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_403_spg152
H5NO H3N N2
2023-05-10 23:26:16.679703
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005272587).
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 agm005272587
data_agm005272587
_cell_length_a 4.91505
_cell_length_b 4.91505
_cell_length_c 10.83895
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 226.76371
_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 0.80572 0.76169 0.74476 1.00000
H2 H 0.04403 0.23831 0.92190 1.00000
H3 H 0.37434 0.57374 0.92806 1.00000
H4 H 0.43723 0.92090 0.76472 1.00000
H5 H 0.51633 0.07910 0.90194 1.00000
H6 H 0.80060 0.42626 0.73861 1.00000
H7 H 0.48367 0.56277 0.43139 1.00000
H8 H 0.95597 0.19428 0.41143 1.00000
H9 H 0.62566 0.19940 0.40527 1.00000
H10 H 0.19428 0.95597 0.58857 1.00000
H11 H 0.19940 0.62566 0.59473 1.00000
H12 H 0.56277 0.48367 0.56861 1.00000
H13 H 0.76169 0.80572 0.25524 1.00000
H14 H 0.92090 0.43723 0.23528 1.00000
H15 H 0.23831 0.04403 0.07810 1.00000
H16 H 0.57374 0.37434 0.07194 1.00000
H17 H 0.42626 0.80060 0.26139 1.00000
H18 H 0.07910 0.51633 0.09806 1.00000
N1 N 0.78046 0.16584 0.35193 1.00000
N2 N 0.38538 0.21954 0.01860 1.00000
N3 N 0.83416 0.61462 0.68526 1.00000
N4 N 0.21954 0.38538 0.98140 1.00000
N5 N 0.16584 0.78046 0.64807 1.00000
N6 N 0.61462 0.83416 0.31474 1.00000
O1 O 0.60207 0.00000 0.83333 1.00000
O2 O 0.39793 0.39793 0.50000 1.00000
O3 O 0.00000 0.60207 0.16667 1.00000
