K(CdAs)3

Alexandria ALEX

Alex-ID: agm005402004 · 空间群: Pm-3n (#223)

Alexandria Database API

基础信息

化学式

K(CdAs)3

Alex-ID

agm005402004

元素数

位点数

空间群

Pm-3n (#223)

晶系

cubic

体积

433.43

Å³

晶胞参数 a

7.5679

晶胞参数 b

7.5679

晶胞参数 c

7.5679

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

K(CdAs)3

6.00 · 42.9%

2.00 · 14.3%

6.00 · 42.9%

能量与稳定性

凸包上方能量

0.1421

eV/atom

形成能

-0.1091

eV/atom

校正后总能量

-37.1702

原始总能量

-37.1702

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.7188

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3_138_spg223

分解产物

K3As11 K3As7 KCd4As3

计算时间

2022-10-04 11:41:57

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: agm005402004).

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 agm005402004
data_agm005402004
_cell_length_a     7.56786
_cell_length_b     7.56786
_cell_length_c     7.56786
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       433.42949
_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
  As1 As 0.25000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.25000 1.00000
  As3 As 0.50000 0.75000 0.00000 1.00000
  As4 As 0.75000 0.00000 0.50000 1.00000
  As5 As 0.00000 0.50000 0.75000 1.00000
  As6 As 0.50000 0.25000 0.00000 1.00000
  K1 K 0.50000 0.50000 0.50000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.25000 0.50000 1.00000
  Cd2 Cd 0.00000 0.75000 0.50000 1.00000
  Cd3 Cd 0.50000 0.00000 0.75000 1.00000
  Cd4 Cd 0.75000 0.50000 0.00000 1.00000
  Cd5 Cd 0.50000 0.00000 0.25000 1.00000
  Cd6 Cd 0.25000 0.50000 0.00000 1.00000

获取直接链接