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Cd12In6Ag

Alexandria ALEX

Alex-ID: agm006113591 · 空间群: R-3 (#148)

基础信息

化学式
Cd12In6Ag
Alex-ID
agm006113591
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
466.75
ų
晶胞参数 a
7.7844
Å
晶胞参数 b
7.7844
Å
晶胞参数 c
7.7844
Å
α 角
94.67
°
β 角
94.67
°
γ 角
94.67
°

组成

元素组成(原子分数)
组成信息
化学式
Cd12In6Ag
Cd
12.00 · 63.2%
In
6.00 · 31.6%
Ag
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.0836
eV/atom
形成能
0.0731
eV/atom
校正后总能量
-29.1636
eV
原始总能量
-29.1636
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
7.0639
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C12_24_spg148

分解产物

Cd4In3 Cd2Ag Cd

计算时间

2023-08-25 13:37:43.398581

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: agm006113591).

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 agm006113591
data_agm006113591
_cell_length_a     7.78442
_cell_length_b     7.78442
_cell_length_c     7.78442
_cell_angle_alpha  94.66682
_cell_angle_beta   94.66682
_cell_angle_gamma  94.66683
_cell_volume       466.74911
_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
  Cd1 Cd 0.47170 0.20483 0.54466 1.00000
  Cd2 Cd 0.20483 0.54466 0.47170 1.00000
  Cd3 Cd 0.54466 0.47170 0.20483 1.00000
  Cd4 Cd 0.52830 0.79517 0.45534 1.00000
  Cd5 Cd 0.79517 0.45534 0.52830 1.00000
  Cd6 Cd 0.45534 0.52830 0.79517 1.00000
  Cd7 Cd 0.86034 0.94457 0.63185 1.00000
  Cd8 Cd 0.36815 0.13966 0.05543 1.00000
  Cd9 Cd 0.05543 0.36815 0.13966 1.00000
  Cd10 Cd 0.13966 0.05543 0.36815 1.00000
  Cd11 Cd 0.63185 0.86034 0.94457 1.00000
  Cd12 Cd 0.94457 0.63185 0.86034 1.00000
  In1 In 0.11684 0.27888 0.73571 1.00000
  In2 In 0.72112 0.26429 0.88316 1.00000
  In3 In 0.26429 0.88316 0.72112 1.00000
  In4 In 0.88316 0.72112 0.26429 1.00000
  In5 In 0.27888 0.73571 0.11684 1.00000
  In6 In 0.73571 0.11684 0.27888 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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