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K3Cd4Au

Alexandria ALEX

Alex-ID: agm006102003 · 空间群: Imm2 (#44)

基础信息

化学式
K3Cd4Au
Alex-ID
agm006102003
元素数
3
位点数
8
空间群
Imm2 (#44)
晶系
orthorhombic
体积
266.69
ų
晶胞参数 a
6.1999
Å
晶胞参数 b
7.5419
Å
晶胞参数 c
7.5074
Å
α 角
120.15
°
β 角
114.39
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K3Cd4Au
K
3.00 · 37.5%
Au
1.00 · 12.5%
Cd
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0245
eV/atom
形成能
-0.1389
eV/atom
校正后总能量
-11.3896
eV
原始总能量
-11.3896
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1235
eV
费米能级态密度
4.4751
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_412_spg44

分解产物

K2Cd3Au K2CdAu KCd2

计算时间

2023-09-27 04:03:10.157311

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: agm006102003).

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 agm006102003
data_agm006102003
_cell_length_a     6.19989
_cell_length_b     7.54187
_cell_length_c     7.50736
_cell_angle_alpha  120.15220
_cell_angle_beta   114.38845
_cell_angle_gamma  89.99998
_cell_volume       266.69265
_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
  K1 K 0.43692 0.67308 0.87383 1.00000
  K2 K 0.08934 0.08934 0.17868 1.00000
  K3 K 0.43692 0.20075 0.87383 1.00000
  Au1 Au 0.97777 0.47777 0.95553 1.00000
  Cd1 Cd 0.76288 0.45407 0.52575 1.00000
  Cd2 Cd 0.76288 0.07168 0.52575 1.00000
  Cd3 Cd 0.43192 0.69116 0.38231 1.00000
  Cd4 Cd 0.95040 0.69116 0.38231 1.00000
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