H8CN2
Alexandria ALEXAlex-ID: agm003525005 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8_680_spg12
H4C C H3N
2022-03-15 08:39:37.541248
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003525005).
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
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# CIF generated by HEAS from Alexandria entry agm003525005
data_agm003525005
_cell_length_a 5.04399
_cell_length_b 4.42715
_cell_length_c 4.42715
_cell_angle_alpha 74.31058
_cell_angle_beta 90.17911
_cell_angle_gamma 90.17911
_cell_volume 95.17653
_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 0.32969 0.32069 0.99784 1.00000
H2 H 0.67031 0.00216 0.67931 1.00000
H3 H 0.15150 0.89407 0.89407 1.00000
H4 H 0.84850 0.10593 0.10593 1.00000
H5 H 0.32969 0.99784 0.32069 1.00000
H6 H 0.67031 0.67931 0.00216 1.00000
H7 H 0.81423 0.66177 0.66177 1.00000
H8 H 0.18577 0.33823 0.33823 1.00000
C1 C 0.00000 0.00000 0.00000 1.00000
N1 N 0.67205 0.76419 0.76419 1.00000
N2 N 0.32795 0.23581 0.23581 1.00000
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