H4C3N
Alexandria ALEXAlex-ID: agm091566902 · 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
AB3C4_2867_spg14
H4C C H3N
2025-05-27 16:35:48
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm091566902).
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 agm091566902
data_agm091566902
_cell_length_a 4.77009
_cell_length_b 6.83373
_cell_length_c 10.72370
_cell_angle_alpha 90.00000
_cell_angle_beta 97.71261
_cell_angle_gamma 90.00000
_cell_volume 346.40322
_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 0.75042 0.19600 0.03631 1.00000
H2 H 0.24958 0.69600 0.46369 1.00000
H3 H 0.24958 0.80400 0.96369 1.00000
H4 H 0.75042 0.30400 0.53631 1.00000
H5 H 0.45950 0.13191 0.11467 1.00000
H6 H 0.54050 0.63191 0.38533 1.00000
H7 H 0.54050 0.86809 0.88533 1.00000
H8 H 0.45950 0.36809 0.61467 1.00000
H9 H 0.25971 0.47217 0.08067 1.00000
H10 H 0.74029 0.97217 0.41933 1.00000
H11 H 0.74029 0.52783 0.91933 1.00000
H12 H 0.25971 0.02783 0.58067 1.00000
H13 H 0.28952 0.34426 0.93960 1.00000
H14 H 0.71048 0.84426 0.56040 1.00000
H15 H 0.71048 0.65574 0.06040 1.00000
H16 H 0.28952 0.15574 0.43960 1.00000
C1 C 0.74498 0.32354 0.21264 1.00000
C2 C 0.25502 0.82354 0.28736 1.00000
C3 C 0.25502 0.67646 0.78736 1.00000
C4 C 0.74498 0.17646 0.71264 1.00000
C5 C 0.59474 0.25522 0.09358 1.00000
C6 C 0.40526 0.75522 0.40642 1.00000
C7 C 0.40526 0.74478 0.90642 1.00000
C8 C 0.59474 0.24478 0.59358 1.00000
C9 C 0.41251 0.41556 0.02131 1.00000
C10 C 0.58749 0.91556 0.47869 1.00000
C11 C 0.58749 0.58444 0.97869 1.00000
C12 C 0.41251 0.08444 0.52131 1.00000
N1 N 0.86045 0.38102 0.30853 1.00000
N2 N 0.13955 0.88102 0.19147 1.00000
N3 N 0.13955 0.61898 0.69147 1.00000
N4 N 0.86045 0.11898 0.80853 1.00000
