K2Rb12Hg7

Alexandria ALEX

Alex-ID: agm005667341 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式

K2Rb12Hg7

Alex-ID

agm005667341

元素数

位点数

空间群

P-3 (#147)

晶系

trigonal

体积

1,185.57

Å³

晶胞参数 a

5.7261

晶胞参数 b

15.4621

晶胞参数 c

15.4621

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

K2Rb12Hg7

2.00 · 9.5%

12.00 · 57.1%

7.00 · 33.3%

能量与稳定性

凸包上方能量

0.0400

eV/atom

形成能

-0.1094

eV/atom

校正后总能量

-18.6399

原始总能量

-18.6399

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.9789

总磁矩

0.0000

μB

其他信息

原型 ID

A2B7C12_5_spg147

分解产物

Rb2Hg K5Hg3 Rb3Hg

计算时间

2023-06-21 08:09:24.424358

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: agm005667341).

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 agm005667341
data_agm005667341
_cell_length_a     5.72608
_cell_length_b     15.46214
_cell_length_c     15.46206
_cell_angle_alpha  119.99978
_cell_angle_beta   90.00023
_cell_angle_gamma  90.00005
_cell_volume       1185.56701
_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 0.24547 0.33333 0.66666 1.00000
  K2 K 0.75453 0.66667 0.33334 1.00000
  Rb1 Rb 0.25074 0.62122 0.07051 1.00000
  Rb2 Rb 0.25074 0.44930 0.37878 1.00000
  Rb3 Rb 0.25074 0.92949 0.55070 1.00000
  Rb4 Rb 0.74926 0.37878 0.92949 1.00000
  Rb5 Rb 0.74926 0.55070 0.62122 1.00000
  Rb6 Rb 0.74926 0.07051 0.44930 1.00000
  Rb7 Rb 0.24544 0.11579 0.25858 1.00000
  Rb8 Rb 0.24544 0.14279 0.88421 1.00000
  Rb9 Rb 0.24544 0.74142 0.85721 1.00000
  Rb10 Rb 0.75456 0.88421 0.74142 1.00000
  Rb11 Rb 0.75456 0.85721 0.11579 1.00000
  Rb12 Rb 0.75456 0.25858 0.14279 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.25113 0.88295 0.29273 1.00000
  Hg3 Hg 0.25113 0.40977 0.11705 1.00000
  Hg4 Hg 0.25113 0.70727 0.59022 1.00000
  Hg5 Hg 0.74887 0.11705 0.70727 1.00000
  Hg6 Hg 0.74887 0.59023 0.88295 1.00000
  Hg7 Hg 0.74887 0.29273 0.40978 1.00000

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