K2Li(GeAu4)3

Alexandria ALEX

Alex-ID: agm004492166 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

K2Li(GeAu4)3

Alex-ID

agm004492166

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

474.27

Å³

晶胞参数 a

8.3900

晶胞参数 b

8.3900

晶胞参数 c

8.3900

α 角

66.29

β 角

66.29

γ 角

66.29

组成

元素组成（原子分数）

组成信息

化学式

K2Li(GeAu4)3

2.00 · 11.1%

1.00 · 5.6%

3.00 · 16.7%

12.00 · 66.7%

能量与稳定性

凸包上方能量

0.2651

eV/atom

形成能

0.0408

eV/atom

校正后总能量

-56.5649

原始总能量

-56.5649

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

10.5707

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D12_24_spg166

分解产物

LiAu3 KAu5 K4Ge2Au7 Ge

计算时间

2022-06-20 09:49:55.761157

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: agm004492166).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004492166
data_agm004492166
_cell_length_a     8.39005
_cell_length_b     8.39005
_cell_length_c     8.39005
_cell_angle_alpha  66.28503
_cell_angle_beta   66.28503
_cell_angle_gamma  66.28503
_cell_volume       474.26552
_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 0.61780 0.61780 0.61780 1.00000
  K2 K 0.38220 0.38220 0.38220 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.50000 0.00000 1.00000
  Ge3 Ge 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.32520 0.32520 0.85003 1.00000
  Au2 Au 0.88869 0.88869 0.33922 1.00000
  Au3 Au 0.33922 0.88869 0.88869 1.00000
  Au4 Au 0.85003 0.32520 0.32520 1.00000
  Au5 Au 0.88869 0.33922 0.88869 1.00000
  Au6 Au 0.32520 0.85003 0.32520 1.00000
  Au7 Au 0.67480 0.67480 0.14997 1.00000
  Au8 Au 0.11131 0.11131 0.66078 1.00000
  Au9 Au 0.66078 0.11131 0.11131 1.00000
  Au10 Au 0.14997 0.67480 0.67480 1.00000
  Au11 Au 0.11131 0.66078 0.11131 1.00000
  Au12 Au 0.67480 0.14997 0.67480 1.00000

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