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K8HgSb2

Alexandria ALEX

Alex-ID: agm005950355 · 空间群: Immm (#71)

基础信息

化学式
K8HgSb2
Alex-ID
agm005950355
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
478.20
ų
晶胞参数 a
5.8676
Å
晶胞参数 b
9.8031
Å
晶胞参数 c
10.0870
Å
α 角
119.07
°
β 角
106.91
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K8HgSb2
K
8.00 · 72.7%
Hg
1.00 · 9.1%
Sb
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0566
eV/atom
形成能
-0.2857
eV/atom
校正后总能量
-20.5657
eV
原始总能量
-20.5657
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0041
eV
费米能级态密度
4.2503
总磁矩
0.6256
μB

其他信息

原型 ID

AB2C8_280_spg71

分解产物

K5Hg3 K3Hg K3Sb

计算时间

2023-10-20 12:34:59

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: agm005950355).

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 agm005950355
data_agm005950355
_cell_length_a     5.86764
_cell_length_b     9.80308
_cell_length_c     10.08698
_cell_angle_alpha  119.07344
_cell_angle_beta   106.90897
_cell_angle_gamma  90.00002
_cell_volume       478.20054
_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 0.66153 0.87714 0.32306 1.00000
  K2 K 0.33846 0.55408 0.67693 1.00000
  K3 K 0.15598 0.15597 0.31196 1.00000
  K4 K 0.00000 0.31848 0.00000 1.00000
  K5 K 0.84402 0.84403 0.68804 1.00000
  K6 K 0.66153 0.44592 0.32307 1.00000
  K7 K 0.33847 0.12286 0.67694 1.00000
  K8 K 1.00000 0.68152 1.00000 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.19434 0.69433 0.38868 1.00000
  Sb2 Sb 0.80566 0.30567 0.61132 1.00000
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