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Cd12Ge3As5

Alexandria ALEX

Alex-ID: agm001817552 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式
Cd12Ge3As5
Alex-ID
agm001817552
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
2,061.74
ų
晶胞参数 a
13.8873
Å
晶胞参数 b
13.8873
Å
晶胞参数 c
13.8873
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Cd12Ge3As5
Ge
12.00 · 15.0%
As
20.00 · 25.0%
Cd
48.00 · 60.0%

能量与稳定性

凸包上方能量
0.1150
eV/atom
形成能
0.0551
eV/atom
校正后总能量
-188.3196
eV
原始总能量
-188.3196
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
20.7950
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

Cd3As2 Cd Ge

计算时间

2021-07-23 18:17:20.792247

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: agm001817552).

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 agm001817552
data_agm001817552
_cell_length_a     13.88733
_cell_length_b     13.88733
_cell_length_c     13.88733
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2061.74008
_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
  Ge1 Ge 0.75000 0.37500 0.12500 1.00000
  Ge2 Ge 0.87500 0.75000 0.12500 1.00000
  Ge3 Ge 0.37500 0.75000 0.62500 1.00000
  Ge4 Ge 0.25000 0.12500 0.37500 1.00000
  Ge5 Ge 0.87500 0.12500 0.25000 1.00000
  Ge6 Ge 0.37500 0.62500 0.25000 1.00000
  Ge7 Ge 0.62500 0.37500 0.75000 1.00000
  Ge8 Ge 0.12500 0.87500 0.75000 1.00000
  Ge9 Ge 0.75000 0.87500 0.62500 1.00000
  Ge10 Ge 0.62500 0.25000 0.37500 1.00000
  Ge11 Ge 0.12500 0.25000 0.87500 1.00000
  Ge12 Ge 0.25000 0.62500 0.87500 1.00000
  As1 As 0.12500 0.37500 0.25000 1.00000
  As2 As 0.00000 0.50000 0.00000 1.00000
  As3 As 0.00000 0.00000 0.00000 1.00000
  As4 As 0.37500 0.25000 0.12500 1.00000
  As5 As 0.50000 0.00000 0.50000 1.00000
  As6 As 0.50000 0.50000 0.00000 1.00000
  As7 As 0.12500 0.75000 0.37500 1.00000
  As8 As 0.75000 0.12500 0.87500 1.00000
  As9 As 0.75000 0.62500 0.37500 1.00000
  As10 As 0.37500 0.12500 0.75000 1.00000
  As11 As 0.62500 0.87500 0.25000 1.00000
  As12 As 0.50000 0.50000 0.50000 1.00000
  As13 As 0.50000 0.00000 0.00000 1.00000
  As14 As 0.00000 0.00000 0.50000 1.00000
  As15 As 0.25000 0.37500 0.62500 1.00000
  As16 As 0.25000 0.87500 0.12500 1.00000
  As17 As 0.00000 0.50000 0.50000 1.00000
  As18 As 0.87500 0.25000 0.62500 1.00000
  As19 As 0.62500 0.75000 0.87500 1.00000
  As20 As 0.87500 0.62500 0.75000 1.00000
  Cd1 Cd 0.73040 0.12456 0.05549 1.00000
  Cd2 Cd 0.32509 0.55549 0.43093 1.00000
  Cd3 Cd 0.94451 0.37544 0.26960 1.00000
  Cd4 Cd 0.55549 0.23040 0.12456 1.00000
  Cd5 Cd 0.60584 0.73040 0.67491 1.00000
  Cd6 Cd 0.94451 0.56907 0.17491 1.00000
  Cd7 Cd 0.32509 0.76960 0.39416 1.00000
  Cd8 Cd 0.06907 0.89416 0.12456 1.00000
  Cd9 Cd 0.56907 0.94451 0.67491 1.00000
  Cd10 Cd 0.73040 0.60584 0.17491 1.00000
  Cd11 Cd 0.76960 0.44451 0.37544 1.00000
  Cd12 Cd 0.82509 0.93093 0.05549 1.00000
  Cd13 Cd 0.12456 0.73040 0.55549 1.00000
  Cd14 Cd 0.37544 0.43093 0.10584 1.00000
  Cd15 Cd 0.10584 0.93093 0.37544 1.00000
  Cd16 Cd 0.39416 0.12456 0.56907 1.00000
  Cd17 Cd 0.10584 0.17491 0.23040 1.00000
  Cd18 Cd 0.44451 0.67491 0.06907 1.00000
  Cd19 Cd 0.82509 0.89416 0.26960 1.00000
  Cd20 Cd 0.12456 0.39416 0.06907 1.00000
  Cd21 Cd 0.37544 0.94451 0.76960 1.00000
  Cd22 Cd 0.56907 0.62456 0.39416 1.00000
  Cd23 Cd 0.93093 0.82509 0.55549 1.00000
  Cd24 Cd 0.76960 0.32509 0.89416 1.00000
  Cd25 Cd 0.43093 0.37544 0.60584 1.00000
  Cd26 Cd 0.06907 0.17491 0.44451 1.00000
  Cd27 Cd 0.23040 0.67491 0.10584 1.00000
  Cd28 Cd 0.17491 0.10584 0.73040 1.00000
  Cd29 Cd 0.62456 0.05549 0.23040 1.00000
  Cd30 Cd 0.87544 0.60584 0.93093 1.00000
  Cd31 Cd 0.55549 0.32509 0.93093 1.00000
  Cd32 Cd 0.60584 0.87544 0.43093 1.00000
  Cd33 Cd 0.89416 0.82509 0.76960 1.00000
  Cd34 Cd 0.89416 0.06907 0.62456 1.00000
  Cd35 Cd 0.87544 0.26960 0.44451 1.00000
  Cd36 Cd 0.17491 0.06907 0.94451 1.00000
  Cd37 Cd 0.62456 0.56907 0.89416 1.00000
  Cd38 Cd 0.43093 0.05549 0.32509 1.00000
  Cd39 Cd 0.26960 0.39416 0.82509 1.00000
  Cd40 Cd 0.23040 0.55549 0.62456 1.00000
  Cd41 Cd 0.93093 0.10584 0.87544 1.00000
  Cd42 Cd 0.67491 0.23040 0.60584 1.00000
  Cd43 Cd 0.44451 0.76960 0.87544 1.00000
  Cd44 Cd 0.05549 0.43093 0.82509 1.00000
  Cd45 Cd 0.39416 0.26960 0.32509 1.00000
  Cd46 Cd 0.05549 0.62456 0.73040 1.00000
  Cd47 Cd 0.67491 0.44451 0.56907 1.00000
  Cd48 Cd 0.26960 0.87544 0.94451 1.00000
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