H5NO
Alexandria ALEXAlex-ID: agm003236752 · 空间群: P2_12_12_1 (#19)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC5_79_spg19
H5NO
2021-12-13 00:50:44.907695
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003236752).
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 agm003236752
data_agm003236752
_cell_length_a 4.43089
_cell_length_b 5.81097
_cell_length_c 9.28902
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 239.17165
_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 0.94742 0.72673 0.48128 1.00000
H2 H 0.75935 0.70281 0.33189 1.00000
H3 H 0.44799 0.36448 0.36798 1.00000
H4 H 0.75187 0.36746 0.59109 1.00000
H5 H 0.07920 0.37719 0.37104 1.00000
H6 H 0.55258 0.27327 0.98128 1.00000
H7 H 0.42080 0.62281 0.87104 1.00000
H8 H 0.74813 0.63254 0.09109 1.00000
H9 H 0.05201 0.63552 0.86798 1.00000
H10 H 0.74065 0.29719 0.83189 1.00000
H11 H 0.44742 0.77327 0.51872 1.00000
H12 H 0.25935 0.79719 0.66811 1.00000
H13 H 0.94799 0.13552 0.63202 1.00000
H14 H 0.25187 0.13254 0.40891 1.00000
H15 H 0.57920 0.12281 0.62896 1.00000
H16 H 0.05258 0.22673 0.01872 1.00000
H17 H 0.24065 0.20281 0.16811 1.00000
H18 H 0.55201 0.86448 0.13202 1.00000
H19 H 0.92080 0.87719 0.12896 1.00000
H20 H 0.24813 0.86746 0.90891 1.00000
N1 N 0.74273 0.77363 0.15753 1.00000
N2 N 0.75727 0.22637 0.65753 1.00000
N3 N 0.24273 0.72637 0.84247 1.00000
N4 N 0.25727 0.27363 0.34247 1.00000
O1 O 0.76519 0.65168 0.43798 1.00000
O2 O 0.73481 0.34832 0.93798 1.00000
O3 O 0.26519 0.84832 0.56202 1.00000
O4 O 0.23481 0.15168 0.06202 1.00000
