CoC2N3

Alexandria ALEX

Alex-ID: agm005274437 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

CoC2N3

Alex-ID

agm005274437

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

359.16

Å³

晶胞参数 a

8.4284

晶胞参数 b

8.4284

晶胞参数 c

5.0640

α 角

89.34

β 角

89.34

γ 角

86.90

组成

元素组成（原子分数）

组成信息

化学式

CoC2N3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.3286

eV/atom

形成能

0.3046

eV/atom

校正后总能量

-190.4060

原始总能量

-190.4060

电子结构

间接带隙

0.0000

直接带隙

0.0056

费米能级态密度

8.9960

总磁矩

2.6365

μB

其他信息

原型 ID

AB2C3_809_spg15

分解产物

N2 C CoN

计算时间

2023-05-09 12:20:01.901853

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: agm005274437).

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 agm005274437
data_agm005274437
_cell_length_a     8.42837
_cell_length_b     8.42837
_cell_length_c     5.06398
_cell_angle_alpha  89.33587
_cell_angle_beta   89.33587
_cell_angle_gamma  86.89563
_cell_volume       359.15853
_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 0.97874 0.02126 0.75000 1.00000
  Co2 Co 0.02126 0.97874 0.25000 1.00000
  Co3 Co 0.47537 0.52463 0.75000 1.00000
  Co4 Co 0.52463 0.47537 0.25000 1.00000
  C1 C 0.06636 0.69704 0.62721 1.00000
  C2 C 0.30296 0.93364 0.87279 1.00000
  C3 C 0.93364 0.30296 0.37279 1.00000
  C4 C 0.69704 0.06636 0.12721 1.00000
  C5 C 0.25212 0.53395 0.85073 1.00000
  C6 C 0.46605 0.74788 0.64927 1.00000
  C7 C 0.74788 0.46605 0.14927 1.00000
  C8 C 0.53395 0.25212 0.35073 1.00000
  N1 N 0.01388 0.81997 0.52864 1.00000
  N2 N 0.18003 0.98612 0.97136 1.00000
  N3 N 0.98612 0.18003 0.47136 1.00000
  N4 N 0.81997 0.01388 0.02864 1.00000
  N5 N 0.10892 0.57175 0.74803 1.00000
  N6 N 0.42825 0.89108 0.75197 1.00000
  N7 N 0.89108 0.42825 0.25197 1.00000
  N8 N 0.57175 0.10892 0.24803 1.00000
  N9 N 0.31828 0.48718 0.05609 1.00000
  N10 N 0.51282 0.68172 0.44391 1.00000
  N11 N 0.68172 0.51282 0.94391 1.00000
  N12 N 0.48718 0.31828 0.55609 1.00000

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