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K12LiHg4

Alexandria ALEX

Alex-ID: agm099608403 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
K12LiHg4
Alex-ID
agm099608403
元素数
3
位点数
17
空间群
P4/mmm (#123)
晶系
tetragonal
体积
883.91
ų
晶胞参数 a
11.9363
Å
晶胞参数 b
11.9363
Å
晶胞参数 c
6.2040
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
K12LiHg4
K
12.00 · 70.6%
Li
1.00 · 5.9%
Hg
4.00 · 23.5%

能量与稳定性

凸包上方能量
0.1550
eV/atom
形成能
0.0276
eV/atom
校正后总能量
-16.1138
eV
原始总能量
-16.1138
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
10.3563
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C12_333_spg123

分解产物

Li2Hg K3Hg K

计算时间

2025-04-16 09:05:11

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: agm099608403).

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 agm099608403
data_agm099608403
_cell_length_a     11.93626
_cell_length_b     11.93626
_cell_length_c     6.20399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       883.90917
_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 0.22687 0.50000 1.00000
  K2 K 0.00000 0.24385 0.50000 1.00000
  K3 K 0.50000 0.77313 0.50000 1.00000
  K4 K 0.00000 0.75615 0.50000 1.00000
  K5 K 0.22687 0.50000 0.50000 1.00000
  K6 K 0.77313 0.50000 0.50000 1.00000
  K7 K 0.24385 0.00000 0.50000 1.00000
  K8 K 0.75615 0.00000 0.50000 1.00000
  K9 K 0.50000 0.50000 0.00000 1.00000
  K10 K 0.00000 0.50000 0.00000 1.00000
  K11 K 0.50000 0.00000 0.00000 1.00000
  K12 K 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.24281 0.24281 0.00000 1.00000
  Hg2 Hg 0.75719 0.24281 0.00000 1.00000
  Hg3 Hg 0.24281 0.75719 0.00000 1.00000
  Hg4 Hg 0.75719 0.75719 0.00000 1.00000
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