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K11Hg3

Alexandria ALEX

Alex-ID: agm008354596 · 空间群: Immm (#71)

基础信息

化学式
K11Hg3
Alex-ID
agm008354596
元素数
2
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
806.54
ų
晶胞参数 a
11.8601
Å
晶胞参数 b
11.8601
Å
晶胞参数 c
11.8601
Å
α 角
149.94
°
β 角
92.10
°
γ 角
95.61
°

组成

元素组成(原子分数)
组成信息
化学式
K11Hg3
K
11.00 · 78.6%
Hg
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.0623
eV/atom
形成能
-0.0425
eV/atom
校正后总能量
-13.8025
eV
原始总能量
-13.8025
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
10.8180
总磁矩
0.0000
μB

其他信息

原型 ID

A3B11_147_spg71

分解产物

K3Hg K

计算时间

2024-03-17 07:13:58.748283

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: agm008354596).

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 agm008354596
data_agm008354596
_cell_length_a     11.86006
_cell_length_b     11.86006
_cell_length_c     11.86006
_cell_angle_alpha  149.94342
_cell_angle_beta   92.10272
_cell_angle_gamma  95.61121
_cell_volume       806.53997
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.64406 0.00000 0.64406 1.00000
  K3 K 0.35594 0.00000 0.35594 1.00000
  K4 K 0.18829 0.30873 0.87956 1.00000
  K5 K 0.81171 0.69127 0.12044 1.00000
  K6 K 0.57083 0.69127 0.87956 1.00000
  K7 K 0.42917 0.30873 0.12044 1.00000
  K8 K 0.99991 0.36477 0.63514 1.00000
  K9 K 0.00009 0.63523 0.36486 1.00000
  K10 K 0.27037 0.63523 0.63514 1.00000
  K11 K 0.72963 0.36477 0.36486 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.67772 0.17772 0.50000 1.00000
  Hg3 Hg 0.32228 0.82228 0.50000 1.00000
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