CoN6(ClO)2

Alexandria ALEX

Alex-ID: agm005273787 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

CoN6(ClO)2

Alex-ID

agm005273787

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

421.26

Å³

晶胞参数 a

6.9420

晶胞参数 b

6.9420

晶胞参数 c

9.0320

α 角

81.96

β 角

81.96

γ 角

79.85

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

0.9779

eV/atom

形成能

0.3641

eV/atom

校正后总能量

-126.5148

原始总能量

-119.9576

电子结构

间接带隙

0.6939

直接带隙

0.7054

费米能级态密度

-0.7306

总磁矩

6.0836

μB

其他信息

原型 ID

AB2C2D6_156_spg15

分解产物

N2Cl N2O Co3O4 N2

计算时间

2023-05-09 07:43:25.981672

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: agm005273787).

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 agm005273787
data_agm005273787
_cell_length_a     6.94201
_cell_length_b     6.94201
_cell_length_c     9.03201
_cell_angle_alpha  81.95709
_cell_angle_beta   81.95709
_cell_angle_gamma  79.84658
_cell_volume       421.25845
_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 0.07393 0.92607 0.25000 1.00000
  Co2 Co 0.92607 0.07393 0.75000 1.00000
  N1 N 0.70319 0.29681 0.25000 1.00000
  N2 N 0.29681 0.70319 0.75000 1.00000
  N3 N 0.30644 0.72215 0.13762 1.00000
  N4 N 0.27785 0.69356 0.36238 1.00000
  N5 N 0.69356 0.27785 0.86238 1.00000
  N6 N 0.72215 0.30644 0.63762 1.00000
  N7 N 0.20010 0.61646 0.23883 1.00000
  N8 N 0.38354 0.79990 0.26117 1.00000
  N9 N 0.79990 0.38354 0.76117 1.00000
  N10 N 0.61646 0.20010 0.73883 1.00000
  N11 N 0.84930 0.15070 0.25000 1.00000
  N12 N 0.15070 0.84930 0.75000 1.00000
  Cl1 Cl 0.83131 0.83576 0.41950 1.00000
  Cl2 Cl 0.16424 0.16869 0.08050 1.00000
  Cl3 Cl 0.16869 0.16424 0.58050 1.00000
  Cl4 Cl 0.83576 0.83131 0.91950 1.00000
  O1 O 0.54655 0.26961 0.33054 1.00000
  O2 O 0.73039 0.45345 0.16946 1.00000
  O3 O 0.45345 0.73039 0.66946 1.00000
  O4 O 0.26961 0.54655 0.83054 1.00000

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