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Zn6CdAg4

Alexandria ALEX

Alex-ID: agm003661554 · 空间群: I-42m (#121)

Alexandria Database API

基础信息

化学式
Zn6CdAg4
Alex-ID
agm003661554
元素数
3
位点数
11
空间群
I-42m (#121)
晶系
tetragonal
体积
223.70
ų
晶胞参数 a
6.7594
Å
晶胞参数 b
6.7594
Å
晶胞参数 c
6.7594
Å
α 角
92.99
°
β 角
118.29
°
γ 角
118.29
°

组成

元素组成（原子分数）
组成信息
化学式
Zn6CdAg4
Zn
6.00 · 54.5%
Cd
1.00 · 9.1%
Ag
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.2043
eV/atom
形成能
0.1592
eV/atom
校正后总能量
-18.2469
eV
原始总能量
-18.2469
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0665
eV
费米能级态密度
4.3642
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C6_183_spg121

分解产物

Cd8Ag5 Zn7Ag6 Zn2Ag

计算时间

2022-04-08 14:08:34.979516

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: agm003661554).

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 agm003661554
data_agm003661554
_cell_length_a     6.75944
_cell_length_b     6.75944
_cell_length_c     6.75944
_cell_angle_alpha  92.98786
_cell_angle_beta   118.29022
_cell_angle_gamma  118.29022
_cell_volume       223.69690
_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
  Zn1 Zn 1.00000 0.86511 0.58119 1.00000
  Zn2 Zn 1.00000 0.58119 0.86511 1.00000
  Zn3 Zn 0.71607 0.13489 0.13489 1.00000
  Zn4 Zn 0.50000 0.00000 0.50000 1.00000
  Zn5 Zn 0.28393 0.41881 0.41881 1.00000
  Zn6 Zn 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 1.00000 0.24583 0.62701 1.00000
  Ag2 Ag 0.61882 0.37299 0.37299 1.00000
  Ag3 Ag 1.00000 0.62701 0.24583 1.00000
  Ag4 Ag 0.38118 0.75417 0.75417 1.00000
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