Ni2(CN2)3

Alexandria ALEX

Alex-ID: agm005290792 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式

Ni2(CN2)3

Alex-ID

agm005290792

元素数

位点数

空间群

R-3c (#167)

晶系

trigonal

体积

230.14

Å³

晶胞参数 a

9.7236

晶胞参数 b

9.7236

晶胞参数 c

9.7236

α 角

32.06

β 角

32.06

γ 角

32.06

组成

元素组成（原子分数）

组成信息

化学式

Ni2(CN2)3

4.00 · 18.2%

6.00 · 27.3%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.2328

eV/atom

形成能

0.1868

eV/atom

校正后总能量

-169.7978

原始总能量

-169.7978

电子结构

间接带隙

0.0133

直接带隙

0.0777

费米能级态密度

6.2408

总磁矩

4.0083

μB

其他信息

原型 ID

A2B3C6_339_spg167

分解产物

N2 C NiN2

计算时间

2023-05-08 20:27:39.762617

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: agm005290792).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005290792
data_agm005290792
_cell_length_a     9.72359
_cell_length_b     9.72359
_cell_length_c     9.72359
_cell_angle_alpha  32.05749
_cell_angle_beta   32.05749
_cell_angle_gamma  32.05749
_cell_volume       230.13660
_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
  Ni1 Ni 0.16523 0.16523 0.16523 1.00000
  Ni2 Ni 0.66523 0.66523 0.66523 1.00000
  Ni3 Ni 0.83477 0.83477 0.83477 1.00000
  Ni4 Ni 0.33477 0.33477 0.33477 1.00000
  C1 C 0.06774 0.43226 0.75000 1.00000
  C2 C 0.75000 0.06774 0.43226 1.00000
  C3 C 0.43226 0.75000 0.06774 1.00000
  C4 C 0.56774 0.25000 0.93226 1.00000
  C5 C 0.93226 0.56774 0.25000 1.00000
  C6 C 0.25000 0.93226 0.56774 1.00000
  N1 N 0.08960 0.46066 0.83215 1.00000
  N2 N 0.83215 0.08960 0.46066 1.00000
  N3 N 0.46066 0.83215 0.08960 1.00000
  N4 N 0.58960 0.33215 0.96066 1.00000
  N5 N 0.96066 0.58960 0.33215 1.00000
  N6 N 0.33215 0.96066 0.58960 1.00000
  N7 N 0.91040 0.53934 0.16785 1.00000
  N8 N 0.16785 0.91040 0.53934 1.00000
  N9 N 0.53934 0.16785 0.91040 1.00000
  N10 N 0.41040 0.66785 0.03934 1.00000
  N11 N 0.03934 0.41040 0.66785 1.00000
  N12 N 0.66785 0.03934 0.41040 1.00000

获取直接链接