HCN3O
Alexandria ALEXAlex-ID: agm005276873 · 空间群: Pc (#7)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_847_spg7
HCNO N2
2023-05-09 14:41:26.058218
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005276873).
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 agm005276873
data_agm005276873
_cell_length_a 4.00066
_cell_length_b 7.40283
_cell_length_c 12.25078
_cell_angle_alpha 74.87188
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 350.24775
_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 0.05240 0.18457 0.89094 1.00000
H2 H 0.94760 0.68457 0.89094 1.00000
H3 H 0.42573 0.52174 0.72223 1.00000
H4 H 0.57427 0.02174 0.72223 1.00000
C1 C 0.20509 0.24038 0.94953 1.00000
C2 C 0.79491 0.74038 0.94953 1.00000
C3 C 0.28493 0.63542 0.66470 1.00000
C4 C 0.71507 0.13542 0.66470 1.00000
N1 N 0.12946 0.14622 0.06359 1.00000
N2 N 0.87054 0.64622 0.06359 1.00000
N3 N 0.28540 0.19896 0.13757 1.00000
N4 N 0.71460 0.69896 0.13757 1.00000
N5 N 0.41486 0.23705 0.21154 1.00000
N6 N 0.58514 0.73705 0.21154 1.00000
N7 N 0.37107 0.64840 0.55030 1.00000
N8 N 0.62893 0.14840 0.55030 1.00000
N9 N 0.22416 0.77122 0.47728 1.00000
N10 N 0.77584 0.27122 0.47728 1.00000
N11 N 0.10266 0.87912 0.40423 1.00000
N12 N 0.89734 0.37912 0.40423 1.00000
O1 O 0.40890 0.36649 0.92017 1.00000
O2 O 0.59110 0.86649 0.92017 1.00000
O3 O 0.08325 0.73578 0.69538 1.00000
O4 O 0.91675 0.23578 0.69538 1.00000
