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Cd5SnAu6

Alexandria ALEX

Alex-ID: agm003676044 · 空间群: C2/m (#12)

基础信息

化学式
Cd5SnAu6
Alex-ID
agm003676044
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
255.81
ų
晶胞参数 a
6.8333
Å
晶胞参数 b
8.5873
Å
晶胞参数 c
6.1874
Å
α 角
46.06
°
β 角
81.78
°
γ 角
78.10
°

组成

元素组成(原子分数)
组成信息
化学式
Cd5SnAu6
Cd
5.00 · 41.7%
Sn
1.00 · 8.3%
Au
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0996
eV/atom
形成能
-0.0787
eV/atom
校正后总能量
-29.2294
eV
原始总能量
-29.2294
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0414
eV
费米能级态密度
4.0321
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_56_spg12

分解产物

SnAu CdAu

计算时间

2022-04-09 20:30:18.904003

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: agm003676044).

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 agm003676044
data_agm003676044
_cell_length_a     6.83332
_cell_length_b     8.58726
_cell_length_c     6.18739
_cell_angle_alpha  46.05777
_cell_angle_beta   81.77616
_cell_angle_gamma  78.10431
_cell_volume       255.81289
_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 0.50000 0.16829 0.66341 1.00000
  Cd2 Cd 0.00000 0.33737 0.32527 1.00000
  Cd3 Cd 0.50000 0.50000 0.00000 1.00000
  Cd4 Cd 1.00000 0.66263 0.67473 1.00000
  Cd5 Cd 0.50000 0.83171 0.33659 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.74852 0.08115 0.33647 1.00000
  Au2 Au 0.25148 0.58238 0.33647 1.00000
  Au3 Au 0.24798 0.24484 0.00000 1.00000
  Au4 Au 0.75202 0.75516 1.00000 1.00000
  Au5 Au 0.74852 0.41762 0.66353 1.00000
  Au6 Au 0.25148 0.91885 0.66353 1.00000
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