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Cd10InGa2

Alexandria ALEX

Alex-ID: agm003385962 · 空间群: Fmmm (#69)

Alexandria Database API

基础信息

化学式
Cd10InGa2
Alex-ID
agm003385962
元素数
3
位点数
13
空间群
Fmmm (#69)
晶系
orthorhombic
体积
304.60
ų
晶胞参数 a
5.4925
Å
晶胞参数 b
8.2132
Å
晶胞参数 c
7.6729
Å
α 角
83.13
°
β 角
69.03
°
γ 角
70.47
°

组成

元素组成（原子分数）
组成信息
化学式
Cd10InGa2
Cd
10.00 · 76.9%
In
1.00 · 7.7%
Ga
2.00 · 15.4%

能量与稳定性

凸包上方能量
0.0742
eV/atom
形成能
0.0735
eV/atom
校正后总能量
-17.1085
eV
原始总能量
-17.1085
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
4.3830
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C10_0_spg69

分解产物

Cd4In3 Cd Ga

计算时间

2022-02-12 11:27:46.866132

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: agm003385962).

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 agm003385962
data_agm003385962
_cell_length_a     5.49253
_cell_length_b     8.21324
_cell_length_c     7.67289
_cell_angle_alpha  83.12653
_cell_angle_beta   69.02762
_cell_angle_gamma  70.46574
_cell_volume       304.60205
_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 0.35352 0.64374 0.64921 1.00000
  Cd2 Cd 0.64648 0.35626 0.35079 1.00000
  Cd3 Cd 0.99726 0.35626 0.64921 1.00000
  Cd4 Cd 0.00274 0.64374 0.35079 1.00000
  Cd5 Cd 0.00000 0.00000 0.50000 1.00000
  Cd6 Cd 0.50000 0.00000 0.50000 1.00000
  Cd7 Cd 0.29166 0.21178 0.20489 1.00000
  Cd8 Cd 0.70834 0.78822 0.79511 1.00000
  Cd9 Cd 0.50344 0.78822 0.20489 1.00000
  Cd10 Cd 0.49656 0.21178 0.79511 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
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