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K3Ag2Hg9

Alexandria ALEX

Alex-ID: agm005603811 · 空间群: Immm (#71)

基础信息

化学式
K3Ag2Hg9
Alex-ID
agm005603811
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
408.98
ų
晶胞参数 a
4.9272
Å
晶胞参数 b
9.5438
Å
晶胞参数 c
9.5438
Å
α 角
74.43
°
β 角
75.04
°
γ 角
75.04
°

组成

元素组成(原子分数)
组成信息
化学式
K3Ag2Hg9
K
3.00 · 21.4%
Ag
2.00 · 14.3%
Hg
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.0418
eV/atom
形成能
-0.1209
eV/atom
校正后总能量
-13.9497
eV
原始总能量
-13.9497
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
3.1579
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_15_spg71

分解产物

K2Hg7 KHg2 Ag

计算时间

2023-06-14 04:51:58.385668

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: agm005603811).

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 agm005603811
data_agm005603811
_cell_length_a     4.92723
_cell_length_b     9.54375
_cell_length_c     9.54375
_cell_angle_alpha  74.43398
_cell_angle_beta   75.04032
_cell_angle_gamma  75.04033
_cell_volume       408.98352
_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 0.68609 0.31391 0.31391 1.00000
  K3 K 0.31391 0.68609 0.68609 1.00000
  Ag1 Ag 0.50000 0.28339 0.71661 1.00000
  Ag2 Ag 0.50000 0.71661 0.28339 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.67030 0.96489 0.69450 1.00000
  Hg3 Hg 0.32970 0.03511 0.30550 1.00000
  Hg4 Hg 0.67030 0.69450 0.96489 1.00000
  Hg5 Hg 0.32970 0.30550 0.03511 1.00000
  Hg6 Hg 0.87762 0.84139 0.40338 1.00000
  Hg7 Hg 0.12238 0.15861 0.59662 1.00000
  Hg8 Hg 0.87762 0.40338 0.84139 1.00000
  Hg9 Hg 0.12238 0.59662 0.15861 1.00000
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