K2Cd7Hg12

Alexandria ALEX

Alex-ID: agm005672484 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式

K2Cd7Hg12

Alex-ID

agm005672484

元素数

位点数

空间群

P-3 (#147)

晶系

trigonal

体积

590.47

Å³

晶胞参数 a

5.2484

晶胞参数 b

11.3979

晶胞参数 c

11.3978

α 角

120.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K2Cd7Hg12

2.00 · 9.5%

7.00 · 33.3%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.0512

eV/atom

形成能

-0.0240

eV/atom

校正后总能量

-13.5036

原始总能量

-13.5036

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.2889

总磁矩

0.0000

μB

其他信息

原型 ID

A2B7C12_16_spg147

分解产物

KCd11 K2Hg7 Hg

计算时间

2023-06-21 08:08:44.504448

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: agm005672484).

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 agm005672484
data_agm005672484
_cell_length_a     5.24836
_cell_length_b     11.39785
_cell_length_c     11.39784
_cell_angle_alpha  119.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00003
_cell_volume       590.47247
_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 0.20989 0.33333 0.66667 1.00000
  K2 K 0.79011 0.66667 0.33333 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.32335 0.87939 0.26325 1.00000
  Cd3 Cd 0.32335 0.38386 0.12061 1.00000
  Cd4 Cd 0.32335 0.73675 0.61614 1.00000
  Cd5 Cd 0.67665 0.12061 0.73675 1.00000
  Cd6 Cd 0.67665 0.61614 0.87939 1.00000
  Cd7 Cd 0.67665 0.26325 0.38386 1.00000
  Hg1 Hg 0.23303 0.59626 0.04929 1.00000
  Hg2 Hg 0.23303 0.45303 0.40374 1.00000
  Hg3 Hg 0.23303 0.95071 0.54697 1.00000
  Hg4 Hg 0.76697 0.40374 0.95071 1.00000
  Hg5 Hg 0.76697 0.54697 0.59626 1.00000
  Hg6 Hg 0.76697 0.04929 0.45303 1.00000
  Hg7 Hg 0.18053 0.13190 0.25557 1.00000
  Hg8 Hg 0.18053 0.12366 0.86810 1.00000
  Hg9 Hg 0.18053 0.74443 0.87634 1.00000
  Hg10 Hg 0.81947 0.86810 0.74443 1.00000
  Hg11 Hg 0.81947 0.87634 0.13190 1.00000
  Hg12 Hg 0.81947 0.25557 0.12366 1.00000

获取直接链接