CoN6(ClO)2

Alexandria ALEX

Alex-ID: agm005221529 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

CoN6(ClO)2

Alex-ID

agm005221529

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

566.91

Å³

晶胞参数 a

7.7917

晶胞参数 b

7.7917

晶胞参数 c

10.2498

α 角

73.24

β 角

73.24

γ 角

91.16

组成

元素组成（原子分数）

组成信息

化学式

CoN6(ClO)2

2.00 · 9.1%

12.00 · 54.5%

4.00 · 18.2%

能量与稳定性

凸包上方能量

0.2424

eV/atom

形成能

-0.3714

eV/atom

校正后总能量

-142.6969

原始总能量

-136.1397

电子结构

间接带隙

1.2230

直接带隙

1.2230

费米能级态密度

-0.0118

总磁矩

6.0997

μB

其他信息

原型 ID

AB2C2D6_986_spg15

分解产物

N2Cl N2O Co3O4 N2

计算时间

2023-05-09 10:11:14.564329

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: agm005221529).

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 agm005221529
data_agm005221529
_cell_length_a     7.79171
_cell_length_b     7.79171
_cell_length_c     10.24983
_cell_angle_alpha  73.24356
_cell_angle_beta   73.24356
_cell_angle_gamma  91.16328
_cell_volume       566.91005
_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
  Co1 Co 0.03421 0.96579 0.25000 1.00000
  Co2 Co 0.96579 0.03421 0.75000 1.00000
  N1 N 0.30661 0.69339 0.25000 1.00000
  N2 N 0.69339 0.30661 0.75000 1.00000
  N3 N 0.19041 0.80959 0.25000 1.00000
  N4 N 0.80959 0.19041 0.75000 1.00000
  N5 N 0.49547 0.19963 0.19807 1.00000
  N6 N 0.80037 0.50453 0.30193 1.00000
  N7 N 0.50453 0.80037 0.80193 1.00000
  N8 N 0.19963 0.49547 0.69807 1.00000
  N9 N 0.60407 0.28191 0.10120 1.00000
  N10 N 0.71809 0.39593 0.39880 1.00000
  N11 N 0.39593 0.71809 0.89880 1.00000
  N12 N 0.28191 0.60407 0.60120 1.00000
  Cl1 Cl 0.20874 0.08046 0.58327 1.00000
  Cl2 Cl 0.91954 0.79126 0.91673 1.00000
  Cl3 Cl 0.79126 0.91954 0.41673 1.00000
  Cl4 Cl 0.08046 0.20874 0.08327 1.00000
  O1 O 0.46696 0.75062 0.17824 1.00000
  O2 O 0.24938 0.53304 0.32176 1.00000
  O3 O 0.53304 0.24938 0.82176 1.00000
  O4 O 0.75062 0.46696 0.67824 1.00000

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