K4(RbHg)3

Alexandria ALEX

Alex-ID: agm005681655 · 空间群: I-43d (#220)

Alexandria Database API

基础信息

化学式

K4(RbHg)3

Alex-ID

agm005681655

元素数

位点数

空间群

I-43d (#220)

晶系

cubic

体积

1,081.76

Å³

晶胞参数 a

11.2009

晶胞参数 b

11.2009

晶胞参数 c

11.2009

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

K4(RbHg)3

8.00 · 40.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.0153

eV/atom

形成能

-0.1242

eV/atom

校正后总能量

-19.2733

原始总能量

-19.2733

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.3003

总磁矩

0.0000

μB

其他信息

原型 ID

A3B3C4_1_spg220

分解产物

K5Hg3 Rb3Hg K3Hg

计算时间

2023-06-29 08:37:14.748190

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: agm005681655).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005681655
data_agm005681655
_cell_length_a     11.20086
_cell_length_b     11.20086
_cell_length_c     11.20086
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1081.76305
_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 0.33194 1.00000
  K2 K 0.50000 0.33194 0.50000 1.00000
  K3 K 0.66806 0.16806 0.16806 1.00000
  K4 K 0.00000 0.00000 0.83194 1.00000
  K5 K 0.83194 0.50000 0.00000 1.00000
  K6 K 0.50000 0.83194 0.50000 1.00000
  K7 K 0.33194 0.50000 0.00000 1.00000
  K8 K 0.16806 0.66806 0.66806 1.00000
  Rb1 Rb 0.62500 0.75000 0.87500 1.00000
  Rb2 Rb 0.87500 0.25000 0.62500 1.00000
  Rb3 Rb 0.12500 0.37500 0.25000 1.00000
  Rb4 Rb 0.37500 0.12500 0.75000 1.00000
  Rb5 Rb 0.25000 0.87500 0.12500 1.00000
  Rb6 Rb 0.75000 0.62500 0.37500 1.00000
  Hg1 Hg 0.12500 0.75000 0.37500 1.00000
  Hg2 Hg 0.37500 0.25000 0.12500 1.00000
  Hg3 Hg 0.62500 0.87500 0.25000 1.00000
  Hg4 Hg 0.87500 0.62500 0.75000 1.00000
  Hg5 Hg 0.25000 0.37500 0.62500 1.00000
  Hg6 Hg 0.75000 0.12500 0.87500 1.00000

获取直接链接