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KZnCdCl5

Alexandria ALEX

Alex-ID: agm005067366 · 空间群: C2/c (#15)

基础信息

化学式
KZnCdCl5
Alex-ID
agm005067366
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
454.36
ų
晶胞参数 a
7.3915
Å
晶胞参数 b
7.3915
Å
晶胞参数 c
9.4141
Å
α 角
103.58
°
β 角
103.58
°
γ 角
106.27
°

组成

元素组成(原子分数)
组成信息
化学式
KZnCdCl5
K
2.00 · 12.5%
Zn
2.00 · 12.5%
Cd
2.00 · 12.5%
Cl
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.0061
eV/atom
形成能
-1.7094
eV/atom
校正后总能量
-46.4975
eV
原始总能量
-46.4975
eV

电子结构

间接带隙
3.3039
eV
直接带隙
3.3465
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD5_28_spg15

分解产物

ZnCl2 K2ZnCl4 CdCl2

计算时间

2022-07-12 16:05:57.324409

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: agm005067366).

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 agm005067366
data_agm005067366
_cell_length_a     7.39152
_cell_length_b     7.39152
_cell_length_c     9.41410
_cell_angle_alpha  103.57532
_cell_angle_beta   103.57532
_cell_angle_gamma  106.27437
_cell_volume       454.36388
_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 0.34725 0.65275 0.25000 1.00000
  K2 K 0.65275 0.34725 0.75000 1.00000
  Zn1 Zn 0.68646 0.31354 0.25000 1.00000
  Zn2 Zn 0.31354 0.68646 0.75000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.08314 0.91686 0.25000 1.00000
  Cl2 Cl 0.91686 0.08314 0.75000 1.00000
  Cl3 Cl 0.91059 0.32429 0.11720 1.00000
  Cl4 Cl 0.08941 0.67571 0.88280 1.00000
  Cl5 Cl 0.67571 0.08941 0.38280 1.00000
  Cl6 Cl 0.32429 0.91059 0.61720 1.00000
  Cl7 Cl 0.75092 0.61279 0.43396 1.00000
  Cl8 Cl 0.24908 0.38721 0.56604 1.00000
  Cl9 Cl 0.38721 0.24908 0.06604 1.00000
  Cl10 Cl 0.61279 0.75092 0.93396 1.00000
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