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Cs3KHg8

Alexandria ALEX

Alex-ID: agm005993417 · 空间群: R3m (#160)

基础信息

化学式
Cs3KHg8
Alex-ID
agm005993417
元素数
3
位点数
12
空间群
R3m (#160)
晶系
trigonal
体积
432.56
ų
晶胞参数 a
6.6694
Å
晶胞参数 b
6.6694
Å
晶胞参数 c
11.8707
Å
α 角
73.68
°
β 角
73.68
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cs3KHg8
Cs
3.00 · 25.0%
K
1.00 · 8.3%
Hg
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0575
eV/atom
形成能
-0.1782
eV/atom
校正后总能量
-8.6977
eV
原始总能量
-8.6977
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0561
eV
费米能级态密度
7.1959
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_29_spg160

分解产物

CsKHg4 CsHg2

计算时间

2023-09-08 04:11:27.783333

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: agm005993417).

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 agm005993417
data_agm005993417
_cell_length_a     6.66944
_cell_length_b     6.66944
_cell_length_c     11.87072
_cell_angle_alpha  73.68490
_cell_angle_beta   73.68490
_cell_angle_gamma  60.00000
_cell_volume       432.55797
_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
  Cs1 Cs 0.37534 0.37534 0.87396 1.00000
  Cs2 Cs 0.99842 0.99842 0.00472 1.00000
  Cs3 Cs 0.50071 0.50071 0.49787 1.00000
  K1 K 0.87543 0.87543 0.37372 1.00000
  Hg1 Hg 0.93426 0.43594 0.19386 1.00000
  Hg2 Hg 0.44430 0.93707 0.68156 1.00000
  Hg3 Hg 0.43594 0.43594 0.19386 1.00000
  Hg4 Hg 0.93707 0.93707 0.68156 1.00000
  Hg5 Hg 0.18845 0.18845 0.43464 1.00000
  Hg6 Hg 0.68706 0.68706 0.93882 1.00000
  Hg7 Hg 0.43594 0.93426 0.19386 1.00000
  Hg8 Hg 0.93707 0.44430 0.68156 1.00000
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