H7C2N
Alexandria ALEXAlex-ID: agm091686643 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_2093_spg14
H4C C H3N
2025-05-27 05:50:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm091686643).
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 agm091686643
data_agm091686643
_cell_length_a 5.47034
_cell_length_b 7.59598
_cell_length_c 8.60936
_cell_angle_alpha 90.00000
_cell_angle_beta 98.86778
_cell_angle_gamma 90.00000
_cell_volume 353.46514
_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 0.48485 0.50504 0.79961 1.00000
H2 H 0.51515 0.49496 0.20039 1.00000
H3 H 0.01515 0.00504 0.20039 1.00000
H4 H 0.98485 0.99496 0.79961 1.00000
H5 H 0.72647 0.61633 0.92358 1.00000
H6 H 0.27353 0.38367 0.07642 1.00000
H7 H 0.77353 0.11633 0.07642 1.00000
H8 H 0.22647 0.88367 0.92358 1.00000
H9 H 0.64880 0.67869 0.72263 1.00000
H10 H 0.35120 0.32131 0.27737 1.00000
H11 H 0.85120 0.17869 0.27737 1.00000
H12 H 0.14880 0.82131 0.72263 1.00000
H13 H 0.87383 0.32207 0.84104 1.00000
H14 H 0.12617 0.67793 0.15896 1.00000
H15 H 0.62617 0.82207 0.15896 1.00000
H16 H 0.37383 0.17793 0.84104 1.00000
H17 H 0.03879 0.49564 0.76965 1.00000
H18 H 0.96121 0.50436 0.23035 1.00000
H19 H 0.46121 0.99564 0.23035 1.00000
H20 H 0.53879 0.00436 0.76965 1.00000
H21 H 0.77462 0.46185 0.51901 1.00000
H22 H 0.22538 0.53815 0.48099 1.00000
H23 H 0.72538 0.96185 0.48099 1.00000
H24 H 0.27462 0.03815 0.51901 1.00000
H25 H 0.62773 0.29587 0.58598 1.00000
H26 H 0.37227 0.70413 0.41402 1.00000
H27 H 0.87227 0.79587 0.41402 1.00000
H28 H 0.12773 0.20413 0.58598 1.00000
C1 C 0.85483 0.43323 0.75773 1.00000
C2 C 0.14517 0.56677 0.24227 1.00000
C3 C 0.64517 0.93323 0.24227 1.00000
C4 C 0.35483 0.06677 0.75773 1.00000
C5 C 0.66818 0.56591 0.80371 1.00000
C6 C 0.33182 0.43409 0.19629 1.00000
C7 C 0.83182 0.06591 0.19629 1.00000
C8 C 0.16818 0.93409 0.80371 1.00000
N1 N 0.79609 0.36035 0.59815 1.00000
N2 N 0.20391 0.63965 0.40185 1.00000
N3 N 0.70391 0.86035 0.40185 1.00000
N4 N 0.29609 0.13965 0.59815 1.00000
