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CoC(N3Cl)2

Alexandria ALEX

Alex-ID: agm005248069 · 空间群: Cmcm (#63)

基础信息

化学式
CoC(N3Cl)2
Alex-ID
agm005248069
元素数
4
位点数
20
空间群
Cmcm (#63)
晶系
orthorhombic
体积
465.84
ų
晶胞参数 a
5.8884
Å
晶胞参数 b
5.8884
Å
晶胞参数 c
13.4588
Å
α 角
90.00
°
β 角
90.00
°
γ 角
93.40
°

组成

元素组成(原子分数)
组成信息
化学式
CoC(N3Cl)2
Co
2.00 · 10.0%
C
2.00 · 10.0%
N
12.00 · 60.0%
Cl
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.9681
eV/atom
形成能
0.6816
eV/atom
校正后总能量
-119.5076
eV
原始总能量
-119.5076
eV

电子结构

间接带隙
0.7182
eV
直接带隙
0.7311
eV
费米能级态密度
-0.4303
总磁矩
1.9679
μB

其他信息

原型 ID

ABC2D6_2115_spg63

分解产物

CoCl2 N2 C

计算时间

2023-05-08 06:31:58.955395

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: agm005248069).

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 agm005248069
data_agm005248069
_cell_length_a     5.88839
_cell_length_b     5.88839
_cell_length_c     13.45875
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  93.39938
_cell_volume       465.83692
_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 0.23286 0.76714 0.25000 1.00000
  Co2 Co 0.76714 0.23286 0.75000 1.00000
  C1 C 0.50306 0.49694 0.25000 1.00000
  C2 C 0.49694 0.50306 0.75000 1.00000
  N1 N 0.00513 0.99487 0.25000 1.00000
  N2 N 0.99487 0.00513 0.75000 1.00000
  N3 N 0.65123 0.34877 0.25000 1.00000
  N4 N 0.34877 0.65123 0.75000 1.00000
  N5 N 0.26113 0.47795 0.25000 1.00000
  N6 N 0.47795 0.26113 0.75000 1.00000
  N7 N 0.73887 0.52205 0.75000 1.00000
  N8 N 0.52205 0.73887 0.25000 1.00000
  N9 N 0.02899 0.97101 0.33853 1.00000
  N10 N 0.97101 0.02899 0.66147 1.00000
  N11 N 0.02899 0.97101 0.16147 1.00000
  N12 N 0.97101 0.02899 0.83853 1.00000
  Cl1 Cl 0.62325 0.62325 0.50000 1.00000
  Cl2 Cl 0.62325 0.62325 0.00000 1.00000
  Cl3 Cl 0.37675 0.37675 0.50000 1.00000
  Cl4 Cl 0.37675 0.37675 0.00000 1.00000
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