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CdIn5Sn

Alexandria ALEX

Alex-ID: agm005751795 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
CdIn5Sn
Alex-ID
agm005751795
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
383.53
ų
晶胞参数 a
5.7612
Å
晶胞参数 b
8.3059
Å
晶胞参数 c
8.3059
Å
α 角
86.24
°
β 角
79.29
°
γ 角
79.29
°

组成

元素组成（原子分数）
组成信息
化学式
CdIn5Sn
Cd
2.00 · 14.3%
In
10.00 · 71.4%
Sn
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0830
eV/atom
形成能
0.0770
eV/atom
校正后总能量
-36.4717
eV
原始总能量
-36.4717
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0387
eV
费米能级态密度
6.9813
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_369_spg15

分解产物

Cd4In3 CdIn6 Sn

计算时间

2023-07-13 21:44:04.447835

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: agm005751795).

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 agm005751795
data_agm005751795
_cell_length_a     5.76116
_cell_length_b     8.30593
_cell_length_c     8.30593
_cell_angle_alpha  86.24335
_cell_angle_beta   79.29212
_cell_angle_gamma  79.29212
_cell_volume       383.53492
_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 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.50000 0.00000 0.00000 1.00000
  In1 In 0.56739 0.17260 0.34209 1.00000
  In2 In 0.66221 0.34288 0.94843 1.00000
  In3 In 0.06739 0.34209 0.17260 1.00000
  In4 In 0.75000 0.73925 0.26075 1.00000
  In5 In 0.83779 0.05157 0.65712 1.00000
  In6 In 0.16221 0.94843 0.34288 1.00000
  In7 In 0.25000 0.26075 0.73925 1.00000
  In8 In 0.93261 0.65791 0.82740 1.00000
  In9 In 0.33779 0.65712 0.05157 1.00000
  In10 In 0.43261 0.82740 0.65791 1.00000
  Sn1 Sn 0.75000 0.43889 0.56111 1.00000
  Sn2 Sn 0.25000 0.56111 0.43889 1.00000
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