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K(Zn2Cu)4

Alexandria ALEX

Alex-ID: agm097572958 · 空间群: Pm (#6)

基础信息

化学式
K(Zn2Cu)4
Alex-ID
agm097572958
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
221.38
ų
晶胞参数 a
8.1949
Å
晶胞参数 b
3.8137
Å
晶胞参数 c
8.2025
Å
α 角
90.00
°
β 角
120.28
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K(Zn2Cu)4
K
1.00 · 7.7%
Zn
8.00 · 61.5%
Cu
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1031
eV/atom
形成能
0.0357
eV/atom
校正后总能量
-27.5036
eV
原始总能量
-27.5035
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.2063
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_777_spg1

分解产物

Zn8Cu5 K KZn13

计算时间

2025-06-16 07:11:56

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: agm097572958).

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 agm097572958
data_agm097572958
_cell_length_a     8.19494
_cell_length_b     3.81366
_cell_length_c     8.20254
_cell_angle_alpha  90.00000
_cell_angle_beta   120.27905
_cell_angle_gamma  90.00000
_cell_volume       221.37988
_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 0.84934 0.50000 0.92512 1.00000
  Zn1 Zn 0.78379 0.50000 0.38578 1.00000
  Zn2 Zn 0.62822 0.00000 0.14151 1.00000
  Zn3 Zn 0.02521 0.00000 0.37133 1.00000
  Zn4 Zn 0.92699 0.00000 0.63485 1.00000
  Zn5 Zn 0.22441 0.00000 0.21942 1.00000
  Zn6 Zn 0.57226 0.00000 0.48546 1.00000
  Zn7 Zn 0.39504 0.00000 0.69168 1.00000
  Zn8 Zn 0.24920 0.00000 0.92427 1.00000
  Cu1 Cu 0.42388 0.50000 0.20398 1.00000
  Cu2 Cu 0.45987 0.50000 0.91941 1.00000
  Cu3 Cu 0.32302 0.50000 0.45878 1.00000
  Cu4 Cu 0.13877 0.50000 0.63840 1.00000
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