H6N4O9
Alexandria ALEXAlex-ID: agm006221306 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
A4B6C9_10_spg4
H3NO4 N2O
2024-03-16 15:05:43.947623
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006221306).
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 agm006221306
data_agm006221306
_cell_length_a 11.84852
_cell_length_b 5.11678
_cell_length_c 7.23393
_cell_angle_alpha 100.33742
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 431.44751
_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 0.07574 0.56959 0.80510 1.00000
H2 H 0.57574 0.43041 0.19490 1.00000
H3 H 0.99605 0.07004 0.29816 1.00000
H4 H 0.91391 0.27748 0.19878 1.00000
H5 H 0.41391 0.72252 0.80122 1.00000
H6 H 0.49605 0.92996 0.70184 1.00000
H7 H 0.42445 0.04407 0.90140 1.00000
H8 H 0.92445 0.95593 0.09860 1.00000
H9 H 0.80687 0.54770 0.78298 1.00000
H10 H 0.03714 0.16158 0.09422 1.00000
H11 H 0.53714 0.83842 0.90578 1.00000
H12 H 0.30687 0.45230 0.21702 1.00000
O1 O 0.03544 0.74159 0.78352 1.00000
O2 O 0.53544 0.25841 0.21648 1.00000
O3 O 0.99820 0.94962 0.55189 1.00000
O4 O 0.06345 0.53974 0.48690 1.00000
O5 O 0.56345 0.46026 0.51310 1.00000
O6 O 0.49820 0.05038 0.44811 1.00000
O7 O 0.76622 0.06746 0.48238 1.00000
O8 O 0.28125 0.51272 0.77643 1.00000
O9 O 0.78125 0.48728 0.22357 1.00000
O10 O 0.26622 0.93254 0.51762 1.00000
O11 O 0.71530 0.16611 0.77984 1.00000
O12 O 0.30681 0.28204 0.00231 1.00000
O13 O 0.80681 0.71796 0.99769 1.00000
O14 O 0.21530 0.83389 0.22016 1.00000
O15 O 0.81962 0.44915 0.64945 1.00000
O16 O 0.13515 0.36070 0.90973 1.00000
O17 O 0.63515 0.63930 0.09027 1.00000
O18 O 0.31962 0.55085 0.35055 1.00000
N1 N 0.46902 0.88330 0.82791 1.00000
N2 N 0.96902 0.11670 0.17209 1.00000
N3 N 0.03271 0.74118 0.59358 1.00000
N4 N 0.53271 0.25882 0.40642 1.00000
N5 N 0.76271 0.20970 0.63670 1.00000
N6 N 0.24179 0.38703 0.89415 1.00000
N7 N 0.74179 0.61297 0.10585 1.00000
N8 N 0.26271 0.79030 0.36330 1.00000
