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K3Li3Hg8

Alexandria ALEX

Alex-ID: agm005684408 · 空间群: Immm (#71)

基础信息

化学式
K3Li3Hg8
Alex-ID
agm005684408
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
394.14
ų
晶胞参数 a
5.0722
Å
晶胞参数 b
9.3708
Å
晶胞参数 c
9.3708
Å
α 角
69.60
°
β 角
74.30
°
γ 角
74.30
°

组成

元素组成(原子分数)
组成信息
化学式
K3Li3Hg8
K
3.00 · 21.4%
Li
3.00 · 21.4%
Hg
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0608
eV/atom
形成能
-0.2174
eV/atom
校正后总能量
-14.9794
eV
原始总能量
-14.9794
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0280
eV
费米能级态密度
6.2011
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_0_spg71

分解产物

K5Hg7 KHg2 LiHg

计算时间

2023-06-29 10:13:55.764044

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: agm005684408).

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 agm005684408
data_agm005684408
_cell_length_a     5.07224
_cell_length_b     9.37079
_cell_length_c     9.37079
_cell_angle_alpha  69.59904
_cell_angle_beta   74.29759
_cell_angle_gamma  74.29759
_cell_volume       394.13909
_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 0.50000 0.50000 0.50000 1.00000
  K2 K 0.79133 0.20867 0.20867 1.00000
  K3 K 0.20867 0.79133 0.79133 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 1.00000 0.79821 0.20179 1.00000
  Li3 Li 0.00000 0.20179 0.79821 1.00000
  Hg1 Hg 0.61975 0.07854 0.68196 1.00000
  Hg2 Hg 0.38025 0.92146 0.31804 1.00000
  Hg3 Hg 0.61975 0.68196 0.07854 1.00000
  Hg4 Hg 0.38025 0.31804 0.92146 1.00000
  Hg5 Hg 0.83765 0.81053 0.51417 1.00000
  Hg6 Hg 0.16235 0.18947 0.48583 1.00000
  Hg7 Hg 0.83765 0.51417 0.81053 1.00000
  Hg8 Hg 0.16235 0.48583 0.18947 1.00000
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