KCu(CN)2

Alexandria ALEX

Alex-ID: agm005284954 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

KCu(CN)2

Alex-ID

agm005284954

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

436.59

Å³

晶胞参数 a

7.7707

晶胞参数 b

7.4316

晶胞参数 c

7.6771

α 角

79.99

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

KCu(CN)2

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.1394

eV/atom

形成能

-0.1909

eV/atom

校正后总能量

-163.0402

原始总能量

-163.0402

电子结构

间接带隙

2.5793

直接带隙

2.6804

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D2_138_spg14

分解产物

KC2N3 K2CN2 C Cu

计算时间

2023-05-09 12:35:19.954491

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: agm005284954).

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 agm005284954
data_agm005284954
_cell_length_a     7.77070
_cell_length_b     7.43165
_cell_length_c     7.67713
_cell_angle_alpha  79.98510
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       436.59235
_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
  K1 K 0.42290 0.17596 0.69191 1.00000
  K2 K 0.92290 0.32404 0.30809 1.00000
  K3 K 0.57710 0.82404 0.30809 1.00000
  K4 K 0.07710 0.67596 0.69191 1.00000
  Cu1 Cu 0.88407 0.08577 0.89665 1.00000
  Cu2 Cu 0.38407 0.41423 0.10335 1.00000
  Cu3 Cu 0.11593 0.91423 0.10335 1.00000
  Cu4 Cu 0.61593 0.58577 0.89665 1.00000
  C1 C 0.08619 0.21177 0.95223 1.00000
  C2 C 0.58619 0.28823 0.04777 1.00000
  C3 C 0.41381 0.71177 0.95223 1.00000
  C4 C 0.69431 0.54340 0.67244 1.00000
  C5 C 0.19431 0.95660 0.32756 1.00000
  C6 C 0.30569 0.45660 0.32756 1.00000
  C7 C 0.80569 0.04340 0.67244 1.00000
  C8 C 0.91381 0.78823 0.04777 1.00000
  N1 N 0.24924 0.47446 0.46616 1.00000
  N2 N 0.25076 0.97446 0.46616 1.00000
  N3 N 0.75076 0.52554 0.53384 1.00000
  N4 N 0.18915 0.32487 0.97030 1.00000
  N5 N 0.31085 0.82487 0.97030 1.00000
  N6 N 0.81085 0.67513 0.02970 1.00000
  N7 N 0.74924 0.02554 0.53384 1.00000
  N8 N 0.68915 0.17513 0.02970 1.00000

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