C2N
Alexandria ALEXAlex-ID: agm006236325 · 空间群: Pa-3 (#205)
基础信息
化学式
C2N
Alex-ID
agm006236325
元素数
2
位点数
72
空间群
Pa-3 (#205)
晶系
cubic
体积
1,375.35
ų
晶胞参数 a
11.1208
Å
晶胞参数 b
11.1208
Å
晶胞参数 c
11.1208
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
C2N
C
48.00 · 66.7%
N
24.00 · 33.3%
能量与稳定性
凸包上方能量
0.3683
eV/atom
形成能
0.3683
eV/atom
校正后总能量
-607.0864
eV
原始总能量
-607.0864
eV
电子结构
间接带隙
3.1168
eV
直接带隙
3.1168
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB2_2256_spg205
分解产物
N2 C
计算时间
2023-11-04 19:13:58
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006236325).
文献引用
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
BibTeX
@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...
样式: Ball & Stick
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006236325
data_agm006236325
_cell_length_a 11.12085
_cell_length_b 11.12085
_cell_length_c 11.12085
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1375.35052
_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 0.09305 0.91402 0.99292 1.00000
C2 C 0.40695 0.08598 0.49292 1.00000
C3 C 0.90695 0.41402 0.50708 1.00000
C4 C 0.59305 0.58598 0.00708 1.00000
C5 C 0.99292 0.09305 0.91402 1.00000
C6 C 0.49292 0.40695 0.08598 1.00000
C7 C 0.50708 0.90695 0.41402 1.00000
C8 C 0.00708 0.59305 0.58598 1.00000
C9 C 0.91402 0.99292 0.09305 1.00000
C10 C 0.08598 0.49292 0.40695 1.00000
C11 C 0.41402 0.50708 0.90695 1.00000
C12 C 0.58598 0.00708 0.59305 1.00000
C13 C 0.90695 0.08598 0.00708 1.00000
C14 C 0.59305 0.91402 0.50708 1.00000
C15 C 0.09305 0.58598 0.49292 1.00000
C16 C 0.40695 0.41402 0.99292 1.00000
C17 C 0.00708 0.90695 0.08598 1.00000
C18 C 0.50708 0.59305 0.91402 1.00000
C19 C 0.49292 0.09305 0.58598 1.00000
C20 C 0.99292 0.40695 0.41402 1.00000
C21 C 0.08598 0.00708 0.90695 1.00000
C22 C 0.91402 0.50708 0.59305 1.00000
C23 C 0.58598 0.49292 0.09305 1.00000
C24 C 0.41402 0.99292 0.40695 1.00000
C25 C 0.18679 0.82714 0.98544 1.00000
C26 C 0.31321 0.17286 0.48544 1.00000
C27 C 0.81321 0.32714 0.51456 1.00000
C28 C 0.68679 0.67286 0.01456 1.00000
C29 C 0.98544 0.18679 0.82714 1.00000
C30 C 0.48544 0.31321 0.17286 1.00000
C31 C 0.51456 0.81321 0.32714 1.00000
C32 C 0.01456 0.68679 0.67286 1.00000
C33 C 0.82714 0.98544 0.18679 1.00000
C34 C 0.17286 0.48544 0.31321 1.00000
C35 C 0.32714 0.51456 0.81321 1.00000
C36 C 0.67286 0.01456 0.68679 1.00000
C37 C 0.81321 0.17286 0.01456 1.00000
C38 C 0.68679 0.82714 0.51456 1.00000
C39 C 0.18679 0.67286 0.48544 1.00000
C40 C 0.31321 0.32714 0.98544 1.00000
C41 C 0.01456 0.81321 0.17286 1.00000
C42 C 0.51456 0.68679 0.82714 1.00000
C43 C 0.48544 0.18679 0.67286 1.00000
C44 C 0.98544 0.31321 0.32714 1.00000
C45 C 0.17286 0.01456 0.81321 1.00000
C46 C 0.82714 0.51456 0.68679 1.00000
C47 C 0.67286 0.48544 0.18679 1.00000
C48 C 0.32714 0.98544 0.31321 1.00000
N1 N 0.26342 0.75586 0.97856 1.00000
N2 N 0.23658 0.24414 0.47856 1.00000
N3 N 0.73658 0.25586 0.52144 1.00000
N4 N 0.76342 0.74414 0.02144 1.00000
N5 N 0.97856 0.26342 0.75586 1.00000
N6 N 0.47856 0.23658 0.24414 1.00000
N7 N 0.52144 0.73658 0.25586 1.00000
N8 N 0.02144 0.76342 0.74414 1.00000
N9 N 0.75586 0.97856 0.26342 1.00000
N10 N 0.24414 0.47856 0.23658 1.00000
N11 N 0.25586 0.52144 0.73658 1.00000
N12 N 0.74414 0.02144 0.76342 1.00000
N13 N 0.73658 0.24414 0.02144 1.00000
N14 N 0.76342 0.75586 0.52144 1.00000
N15 N 0.26342 0.74414 0.47856 1.00000
N16 N 0.23658 0.25586 0.97856 1.00000
N17 N 0.02144 0.73658 0.24414 1.00000
N18 N 0.52144 0.76342 0.75586 1.00000
N19 N 0.47856 0.26342 0.74414 1.00000
N20 N 0.97856 0.23658 0.25586 1.00000
N21 N 0.24414 0.02144 0.73658 1.00000
N22 N 0.75586 0.52144 0.76342 1.00000
N23 N 0.74414 0.47856 0.26342 1.00000
N24 N 0.25586 0.97856 0.23658 1.00000
