CN
Alexandria ALEXAlex-ID: agm070903394 · 空间群: C222_1 (#20)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB_11377_spg20
N2 C
2024-08-13 21:58:43.697622
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070903394).
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 agm070903394
data_agm070903394
_cell_length_a 7.79393
_cell_length_b 7.79393
_cell_length_c 9.31827
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 96.01819
_cell_volume 562.92194
_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 0.93374 0.62310 0.91656 1.00000
C2 C 0.06626 0.37690 0.41656 1.00000
C3 C 0.46654 0.90334 0.82055 1.00000
C4 C 0.53346 0.09666 0.32055 1.00000
C5 C 0.94968 0.61358 0.08077 1.00000
C6 C 0.61011 0.04497 0.20265 1.00000
C7 C 0.05032 0.38642 0.58077 1.00000
C8 C 0.38989 0.95503 0.70265 1.00000
C9 C 0.81847 0.69730 0.99419 1.00000
C10 C 0.38201 0.76102 0.72831 1.00000
C11 C 0.61799 0.23898 0.22831 1.00000
C12 C 0.18153 0.30270 0.49419 1.00000
C13 C 0.62310 0.93374 0.08344 1.00000
C14 C 0.37690 0.06626 0.58344 1.00000
C15 C 0.90334 0.46654 0.17945 1.00000
C16 C 0.09666 0.53346 0.67945 1.00000
C17 C 0.61358 0.94968 0.91923 1.00000
C18 C 0.04497 0.61011 0.79735 1.00000
C19 C 0.38642 0.05032 0.41923 1.00000
C20 C 0.95503 0.38989 0.29735 1.00000
C21 C 0.69730 0.81847 0.00581 1.00000
C22 C 0.76102 0.38201 0.27169 1.00000
C23 C 0.23898 0.61799 0.77169 1.00000
C24 C 0.30270 0.18153 0.50581 1.00000
N1 N 0.64582 0.61153 0.68855 1.00000
N2 N 0.35418 0.38847 0.18855 1.00000
N3 N 0.19768 0.83053 0.04041 1.00000
N4 N 0.80232 0.16947 0.54041 1.00000
N5 N 0.90453 0.28151 0.65082 1.00000
N6 N 0.67634 0.75184 0.63127 1.00000
N7 N 0.09547 0.71849 0.15082 1.00000
N8 N 0.32366 0.24816 0.13127 1.00000
N9 N 0.51428 0.32679 0.12171 1.00000
N10 N 0.90625 0.09131 0.60310 1.00000
N11 N 0.09375 0.90869 0.10310 1.00000
N12 N 0.48572 0.67321 0.62171 1.00000
N13 N 0.61153 0.64582 0.31145 1.00000
N14 N 0.38847 0.35418 0.81145 1.00000
N15 N 0.83053 0.19768 0.95959 1.00000
N16 N 0.16947 0.80232 0.45959 1.00000
N17 N 0.28151 0.90453 0.34918 1.00000
N18 N 0.75184 0.67634 0.36873 1.00000
N19 N 0.71849 0.09547 0.84918 1.00000
N20 N 0.24816 0.32366 0.86873 1.00000
N21 N 0.32679 0.51428 0.87829 1.00000
N22 N 0.09131 0.90625 0.39690 1.00000
N23 N 0.90869 0.09375 0.89690 1.00000
N24 N 0.67321 0.48572 0.37829 1.00000
