H5CN3
Alexandria ALEXAlex-ID: agm003243243 · 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
AB3C5_4_spg19
H9C6N11 H3N
2021-12-17 09:36:06.551433
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003243243).
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 agm003243243
data_agm003243243
_cell_length_a 6.52128
_cell_length_b 6.61802
_cell_length_c 7.82039
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 337.51185
_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
C1 C 0.27250 0.48892 0.17375 1.00000
C2 C 0.22750 0.51108 0.67375 1.00000
C3 C 0.72750 0.98892 0.32625 1.00000
C4 C 0.77250 0.01108 0.82625 1.00000
H1 H 0.73847 0.64286 0.91043 1.00000
H2 H 0.76153 0.35714 0.41043 1.00000
H3 H 0.26153 0.14286 0.58957 1.00000
H4 H 0.23847 0.85714 0.08957 1.00000
H5 H 0.11442 0.64158 0.33730 1.00000
H6 H 0.38558 0.35842 0.83730 1.00000
H7 H 0.88558 0.14158 0.16270 1.00000
H8 H 0.61442 0.85842 0.66270 1.00000
H9 H 0.89752 0.57291 0.07699 1.00000
H10 H 0.60248 0.42709 0.57699 1.00000
H11 H 0.10248 0.07291 0.42301 1.00000
H12 H 0.39752 0.92709 0.92301 1.00000
H13 H 0.83263 0.39737 0.92763 1.00000
H14 H 0.66737 0.60263 0.42763 1.00000
H15 H 0.16737 0.89737 0.57237 1.00000
H16 H 0.33263 0.10263 0.07237 1.00000
H17 H 0.64836 0.47943 0.06049 1.00000
H18 H 0.85164 0.52057 0.56049 1.00000
H19 H 0.35164 0.97943 0.43951 1.00000
H20 H 0.14836 0.02057 0.93951 1.00000
N1 N 0.13497 0.62152 0.20809 1.00000
N2 N 0.36503 0.37848 0.70809 1.00000
N3 N 0.86503 0.12152 0.29191 1.00000
N4 N 0.63497 0.87848 0.79191 1.00000
N5 N 0.39865 0.37005 0.12533 1.00000
N6 N 0.10135 0.62995 0.62533 1.00000
N7 N 0.60135 0.87005 0.37467 1.00000
N8 N 0.89865 0.12995 0.87467 1.00000
N9 N 0.78023 0.52563 0.99356 1.00000
N10 N 0.71977 0.47437 0.49356 1.00000
N11 N 0.21977 0.02563 0.50644 1.00000
N12 N 0.28023 0.97437 0.00644 1.00000
