CdIn4Ga5

Alexandria ALEX

Alex-ID: agm006114293 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式

CdIn4Ga5

Alex-ID

agm006114293

元素数

位点数

空间群

Pmmn (#59)

晶系

orthorhombic

体积

464.22

Å³

晶胞参数 a

5.4293

晶胞参数 b

9.2447

晶胞参数 c

9.2489

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CdIn4Ga5

2.00 · 10.0%

8.00 · 40.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.0606

eV/atom

形成能

0.0572

eV/atom

校正后总能量

-53.1533

原始总能量

-53.1533

电子结构

间接带隙

0.0000

直接带隙

0.0164

费米能级态密度

7.6972

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C5_151_spg59

分解产物

Cd4In3 CdIn6 Ga

计算时间

2023-10-11 04:06:53

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: agm006114293).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006114293
data_agm006114293
_cell_length_a     5.42927
_cell_length_b     9.24471
_cell_length_c     9.24886
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       464.21917
_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 0.30301 0.00000 0.00000 1.00000
  Cd2 Cd 0.69699 0.50000 0.50000 1.00000
  In1 In 0.09695 0.32018 0.00000 1.00000
  In2 In 0.79432 0.00000 0.18316 1.00000
  In3 In 0.79432 0.00000 0.81684 1.00000
  In4 In 0.09695 0.67982 0.00000 1.00000
  In5 In 0.90305 0.82018 0.50000 1.00000
  In6 In 0.20568 0.50000 0.31684 1.00000
  In7 In 0.20568 0.50000 0.68316 1.00000
  In8 In 0.90305 0.17982 0.50000 1.00000
  Ga1 Ga 0.70592 0.33175 0.22737 1.00000
  Ga2 Ga 0.70592 0.33175 0.77263 1.00000
  Ga3 Ga 0.44467 0.00000 0.50000 1.00000
  Ga4 Ga 0.70592 0.66825 0.22737 1.00000
  Ga5 Ga 0.70592 0.66825 0.77263 1.00000
  Ga6 Ga 0.29408 0.83175 0.27263 1.00000
  Ga7 Ga 0.29408 0.83175 0.72737 1.00000
  Ga8 Ga 0.55533 0.50000 0.00000 1.00000
  Ga9 Ga 0.29408 0.16825 0.72737 1.00000
  Ga10 Ga 0.29408 0.16825 0.27263 1.00000

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