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K3Al2Hg7

Alexandria ALEX

Alex-ID: agm025136282 · 空间群: R-3m (#166)

基础信息

化学式
K3Al2Hg7
Alex-ID
agm025136282
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
347.94
ų
晶胞参数 a
9.6693
Å
晶胞参数 b
9.6693
Å
晶胞参数 c
9.6693
Å
α 角
40.77
°
β 角
40.77
°
γ 角
40.77
°

组成

元素组成(原子分数)
组成信息
化学式
K3Al2Hg7
K
3.00 · 25.0%
Al
2.00 · 16.7%
Hg
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1229
eV/atom
形成能
-0.0594
eV/atom
校正后总能量
-14.0373
eV
原始总能量
-14.0373
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
3.1942
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_313_spg12

分解产物

K2Hg7 KHg2 Al

计算时间

2025-05-15 09:29:08

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: agm025136282).

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 agm025136282
data_agm025136282
_cell_length_a     9.66926
_cell_length_b     9.66926
_cell_length_c     9.66926
_cell_angle_alpha  40.77416
_cell_angle_beta   40.77416
_cell_angle_gamma  40.77416
_cell_volume       347.93701
_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 0.14356 0.14356 0.14356 1.00000
  K3 K 0.85644 0.85644 0.85644 1.00000
  Al1 Al 0.32923 0.32923 0.32923 1.00000
  Al2 Al 0.67077 0.67077 0.67077 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.08027 0.57367 0.57367 1.00000
  Hg3 Hg 0.57367 0.57367 0.08027 1.00000
  Hg4 Hg 0.57367 0.08027 0.57367 1.00000
  Hg5 Hg 0.91973 0.42633 0.42633 1.00000
  Hg6 Hg 0.42633 0.91973 0.42633 1.00000
  Hg7 Hg 0.42633 0.42633 0.91973 1.00000
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