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Ca6Cd23Ge

Alexandria ALEX

Alex-ID: agm006089340 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式
Ca6Cd23Ge
Alex-ID
agm006089340
元素数
3
位点数
30
空间群
Fm-3m (#225)
晶系
cubic
体积
723.66
ų
晶胞参数 a
10.0774
Å
晶胞参数 b
10.0774
Å
晶胞参数 c
10.0774
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ca6Cd23Ge
Ca
6.00 · 20.0%
Cd
23.00 · 76.7%
Ge
1.00 · 3.3%

能量与稳定性

凸包上方能量
0.0126
eV/atom
形成能
-0.2373
eV/atom
校正后总能量
-44.9915
eV
原始总能量
-44.9915
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0042
eV
费米能级态密度
10.5978
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C23_0_spg225

分解产物

CaCd3 CaCd6 CaCdGe

计算时间

2023-08-07 09:40:55.707380

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: agm006089340).

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 agm006089340
data_agm006089340
_cell_length_a     10.07744
_cell_length_b     10.07744
_cell_length_c     10.07744
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       723.66265
_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
  Ca1 Ca 0.70918 0.70918 0.29082 1.00000
  Ca2 Ca 0.29082 0.29082 0.70918 1.00000
  Ca3 Ca 0.70918 0.29082 0.29082 1.00000
  Ca4 Ca 0.29082 0.70918 0.70918 1.00000
  Ca5 Ca 0.70918 0.29082 0.70918 1.00000
  Ca6 Ca 0.29082 0.70918 0.29082 1.00000
  Cd1 Cd 0.63224 0.12259 0.12259 1.00000
  Cd2 Cd 0.36776 0.87741 0.87741 1.00000
  Cd3 Cd 0.12259 0.12259 0.63224 1.00000
  Cd4 Cd 0.12259 0.12259 0.12259 1.00000
  Cd5 Cd 0.87741 0.87741 0.36776 1.00000
  Cd6 Cd 0.87741 0.87741 0.87741 1.00000
  Cd7 Cd 0.12259 0.63224 0.12259 1.00000
  Cd8 Cd 0.87741 0.36776 0.87741 1.00000
  Cd9 Cd 0.50000 0.50000 0.00000 1.00000
  Cd10 Cd 0.00000 0.00000 0.50000 1.00000
  Cd11 Cd 0.50000 0.00000 0.00000 1.00000
  Cd12 Cd 0.00000 0.50000 0.50000 1.00000
  Cd13 Cd 0.50000 0.00000 0.50000 1.00000
  Cd14 Cd 0.00000 0.50000 0.00000 1.00000
  Cd15 Cd 0.98513 0.33829 0.33829 1.00000
  Cd16 Cd 0.01487 0.66171 0.66171 1.00000
  Cd17 Cd 0.33829 0.33829 0.98513 1.00000
  Cd18 Cd 0.33829 0.33829 0.33829 1.00000
  Cd19 Cd 0.66171 0.66171 0.01487 1.00000
  Cd20 Cd 0.66171 0.66171 0.66171 1.00000
  Cd21 Cd 0.33829 0.98513 0.33829 1.00000
  Cd22 Cd 0.66171 0.01487 0.66171 1.00000
  Cd23 Cd 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
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