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K8CdHg2

Alexandria ALEX

Alex-ID: agm003528552 · 空间群: C2/m (#12)

基础信息

化学式
K8CdHg2
Alex-ID
agm003528552
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
558.53
ų
晶胞参数 a
6.0116
Å
晶胞参数 b
8.7617
Å
晶胞参数 c
11.5480
Å
α 角
107.36
°
β 角
105.09
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K8CdHg2
K
8.00 · 72.7%
Cd
1.00 · 9.1%
Hg
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0227
eV/atom
形成能
-0.0800
eV/atom
校正后总能量
-11.3433
eV
原始总能量
-11.3433
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0208
eV
费米能级态密度
6.4258
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_259_spg8

分解产物

K2Cd3 K3Hg K

计算时间

2022-03-15 10:34:16.109614

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: agm003528552).

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 agm003528552
data_agm003528552
_cell_length_a     6.01158
_cell_length_b     8.76167
_cell_length_c     11.54799
_cell_angle_alpha  107.36322
_cell_angle_beta   105.08708
_cell_angle_gamma  90.00000
_cell_volume       558.52860
_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 0.40371 0.54624 0.80741 1.00000
  K2 K 0.66881 0.96411 0.33762 1.00000
  K3 K 0.79641 0.69025 0.59283 1.00000
  K4 K 0.96830 0.21225 0.93660 1.00000
  K5 K 0.20359 0.30975 0.40717 1.00000
  K6 K 0.33119 0.03589 0.66238 1.00000
  K7 K 0.59629 0.45376 0.19259 1.00000
  K8 K 0.03170 0.78775 0.06340 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.81767 0.29566 0.63533 1.00000
  Hg2 Hg 0.18233 0.70434 0.36467 1.00000
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