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KHg7Au5

Alexandria ALEX

Alex-ID: agm003679952 · 空间群: Imm2 (#44)

基础信息

化学式
KHg7Au5
Alex-ID
agm003679952
元素数
3
位点数
13
空间群
Imm2 (#44)
晶系
orthorhombic
体积
298.60
ų
晶胞参数 a
5.6616
Å
晶胞参数 b
7.7955
Å
晶胞参数 c
7.7955
Å
α 角
81.26
°
β 角
68.71
°
γ 角
68.71
°

组成

元素组成(原子分数)
组成信息
化学式
KHg7Au5
K
1.00 · 7.7%
Hg
7.00 · 53.8%
Au
5.00 · 38.5%

能量与稳定性

凸包上方能量
0.0975
eV/atom
形成能
-0.0058
eV/atom
校正后总能量
-20.0904
eV
原始总能量
-20.0904
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0819
eV
费米能级态密度
4.6719
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C7_7_spg44

分解产物

KAu5 Hg

计算时间

2022-04-10 06:59:20.299719

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: agm003679952).

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 agm003679952
data_agm003679952
_cell_length_a     5.66155
_cell_length_b     7.79550
_cell_length_c     7.79550
_cell_angle_alpha  81.26074
_cell_angle_beta   68.70750
_cell_angle_gamma  68.70750
_cell_volume       298.60431
_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 0.99610 0.00390 0.00390 1.00000
  Hg1 Hg 0.63977 0.36023 0.36023 1.00000
  Hg2 Hg 0.33643 0.66357 0.66357 1.00000
  Hg3 Hg 0.00020 0.35221 0.64739 1.00000
  Hg4 Hg 0.00020 0.64739 0.35221 1.00000
  Hg5 Hg 0.27926 0.22074 0.22074 1.00000
  Hg6 Hg 0.50652 0.78798 0.19897 1.00000
  Hg7 Hg 0.50652 0.19897 0.78798 1.00000
  Au1 Au 0.50867 0.98769 0.49696 1.00000
  Au2 Au 0.00668 0.98769 0.49696 1.00000
  Au3 Au 0.50867 0.49696 0.98769 1.00000
  Au4 Au 0.00668 0.49696 0.98769 1.00000
  Au5 Au 0.70429 0.79571 0.79571 1.00000
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