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Cd2In3Au7

Alexandria ALEX

Alex-ID: agm024401535 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Cd2In3Au7
Alex-ID
agm024401535
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
260.65
ų
晶胞参数 a
9.9786
Å
晶胞参数 b
9.9786
Å
晶胞参数 c
9.9786
Å
α 角
32.89
°
β 角
32.89
°
γ 角
32.89
°

组成

元素组成（原子分数）
组成信息
化学式
Cd2In3Au7
Cd
2.00 · 16.7%
In
3.00 · 25.0%
Au
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1088
eV/atom
形成能
-0.0708
eV/atom
校正后总能量
-33.9466
eV
原始总能量
-33.9466
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
5.2662
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

CdIn2Au5 InAu Cd2Au3

计算时间

2025-05-15 18:33:40

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: agm024401535).

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 agm024401535
data_agm024401535
_cell_length_a     9.97857
_cell_length_b     9.97857
_cell_length_c     9.97857
_cell_angle_alpha  32.88738
_cell_angle_beta   32.88738
_cell_angle_gamma  32.88738
_cell_volume       260.64909
_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 0.83306 0.83306 0.83306 1.00000
  Cd2 Cd 0.16694 0.16694 0.16694 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.63286 0.63286 0.63286 1.00000
  In3 In 0.36714 0.36714 0.36714 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.58226 0.08804 0.08804 1.00000
  Au3 Au 0.08804 0.08804 0.58226 1.00000
  Au4 Au 0.08804 0.58226 0.08804 1.00000
  Au5 Au 0.41774 0.91196 0.91196 1.00000
  Au6 Au 0.91196 0.41774 0.91196 1.00000
  Au7 Au 0.91196 0.91196 0.41774 1.00000
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