Cd3Co2(CN)12

Alexandria ALEX

Alex-ID: agm005276271 · 空间群: P-4m2 (#115)

Alexandria Database API

基础信息

化学式

Cd3Co2(CN)12

Alex-ID

agm005276271

元素数

位点数

空间群

P-4m2 (#115)

晶系

tetragonal

体积

614.10

Å³

晶胞参数 a

7.5977

晶胞参数 b

7.5977

晶胞参数 c

10.6384

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cd3Co2(CN)12

3.00 · 10.3%

2.00 · 6.9%

12.00 · 41.4%

能量与稳定性

凸包上方能量

0.3236

eV/atom

形成能

0.2759

eV/atom

校正后总能量

-215.1327

原始总能量

-215.1327

电子结构

间接带隙

0.1520

直接带隙

0.1968

费米能级态密度

7.7362

总磁矩

0.2158

μB

其他信息

原型 ID

A2B3C12D12_2_spg115

分解产物

CdCN2 CoN N2 C

计算时间

2023-05-12 12:16:36.187546

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: agm005276271).

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 agm005276271
data_agm005276271
_cell_length_a     7.59769
_cell_length_b     7.59769
_cell_length_c     10.63843
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       614.10168
_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
  Cd1 Cd 0.50000 0.00000 0.25204 1.00000
  Cd2 Cd 0.00000 0.50000 0.74796 1.00000
  Cd3 Cd 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.74995 1.00000
  Co2 Co 0.00000 0.50000 0.25005 1.00000
  C1 C 0.50000 0.00000 0.92352 1.00000
  C2 C 0.00000 0.50000 0.42708 1.00000
  C3 C 0.17818 0.33136 0.24251 1.00000
  C4 C 0.66864 0.82182 0.75749 1.00000
  C5 C 0.82182 0.33136 0.24251 1.00000
  C6 C 0.33136 0.82182 0.75749 1.00000
  C7 C 0.50000 0.00000 0.57292 1.00000
  C8 C 0.00000 0.50000 0.07648 1.00000
  C9 C 0.82182 0.66864 0.24251 1.00000
  C10 C 0.33136 0.17818 0.75749 1.00000
  C11 C 0.17818 0.66864 0.24251 1.00000
  C12 C 0.66864 0.17818 0.75749 1.00000
  N1 N 0.50000 0.00000 0.03343 1.00000
  N2 N 0.00000 0.50000 0.53679 1.00000
  N3 N 0.29522 0.23270 0.22806 1.00000
  N4 N 0.76730 0.70478 0.77194 1.00000
  N5 N 0.70478 0.23270 0.22806 1.00000
  N6 N 0.23270 0.70478 0.77194 1.00000
  N7 N 0.50000 0.00000 0.46321 1.00000
  N8 N 0.00000 0.50000 0.96657 1.00000
  N9 N 0.70478 0.76730 0.22806 1.00000
  N10 N 0.23270 0.29522 0.77194 1.00000
  N11 N 0.29522 0.76730 0.22806 1.00000
  N12 N 0.76730 0.29522 0.77194 1.00000

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