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K8Au3Cl4

Alexandria ALEX

Alex-ID: agm005703167 · 空间群: C2/m (#12)

基础信息

化学式
K8Au3Cl4
Alex-ID
agm005703167
元素数
3
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
571.19
ų
晶胞参数 a
9.2344
Å
晶胞参数 b
9.3015
Å
晶胞参数 c
9.3015
Å
α 角
89.91
°
β 角
119.66
°
γ 角
119.66
°

组成

元素组成(原子分数)
组成信息
化学式
K8Au3Cl4
K
8.00 · 53.3%
Au
3.00 · 20.0%
Cl
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.0661
eV/atom
形成能
-1.2731
eV/atom
校正后总能量
-42.7616
eV
原始总能量
-42.7616
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0816
eV
费米能级态密度
2.5112
总磁矩
0.5671
μB

其他信息

原型 ID

A3B4C8_5_spg12

分解产物

KAu K5Au3 KCl

计算时间

2023-06-29 18:05:08.045602

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: agm005703167).

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 agm005703167
data_agm005703167
_cell_length_a     9.23441
_cell_length_b     9.30149
_cell_length_c     9.30149
_cell_angle_alpha  89.90901
_cell_angle_beta   119.65612
_cell_angle_gamma  119.65613
_cell_volume       571.19099
_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 0.48155 0.23388 0.23388 1.00000
  K2 K 0.00000 0.75604 0.24396 1.00000
  K3 K 0.98983 0.23926 0.23926 1.00000
  K4 K 0.50000 0.75453 0.24547 1.00000
  K5 K 0.50000 0.24547 0.75453 1.00000
  K6 K 0.01017 0.76074 0.76074 1.00000
  K7 K 1.00000 0.24396 0.75604 1.00000
  K8 K 0.51845 0.76612 0.76612 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
  Cl2 Cl 0.00000 0.50000 0.00000 1.00000
  Cl3 Cl 0.00000 0.00000 0.00000 1.00000
  Cl4 Cl 0.00000 0.00000 0.50000 1.00000
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