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H7CN2

Alexandria ALEX

Alex-ID: agm006201477 · 空间群: P1 (#1)

基础信息

化学式
H7CN2
Alex-ID
agm006201477
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
89.91
ų
晶胞参数 a
8.9238
Å
晶胞参数 b
7.2314
Å
晶胞参数 c
7.6814
Å
α 角
148.73
°
β 角
22.49
°
γ 角
150.52
°

组成

元素组成(原子分数)
组成信息
化学式
H7CN2
H
7.00 · 70.0%
C
1.00 · 10.0%
N
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.2190
eV/atom
形成能
-0.2612
eV/atom
校正后总能量
-50.4186
eV
原始总能量
-50.4186
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2638
eV
费米能级态密度
1.4466
总磁矩
0.2224
μB

其他信息

原型 ID

AB2C7_862_spg1

分解产物

H4C C H3N

计算时间

2024-02-07 13:38:20

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: agm006201477).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006201477
data_agm006201477
_cell_length_a     8.92380
_cell_length_b     7.23145
_cell_length_c     7.68140
_cell_angle_alpha  148.72726
_cell_angle_beta   22.49354
_cell_angle_gamma  150.52309
_cell_volume       89.91431
_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 0.07307 0.58845 0.07061 1.00000
  H2 H 0.92969 0.06869 0.75707 1.00000
  H3 H 0.37454 0.16485 0.73468 1.00000
  H4 H 0.62302 0.75693 0.41334 1.00000
  H5 H 0.16256 0.48337 0.23991 1.00000
  H6 H 0.71501 0.36711 0.06863 1.00000
  H7 H 0.38973 0.37337 0.07775 1.00000
  C1 C 0.09149 0.37261 0.78472 1.00000
  N1 N 0.45732 0.46071 0.36542 1.00000
  N2 N 0.41596 0.42130 0.95603 1.00000
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