Cs2K4Hg2Au

Alexandria ALEX

Alex-ID: agm004569461 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Cs2K4Hg2Au

Alex-ID

agm004569461

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

491.85

Å³

晶胞参数 a

8.6699

晶胞参数 b

8.4202

晶胞参数 c

7.7932

α 角

87.37

β 角

111.57

γ 角

110.90

组成

元素组成（原子分数）

组成信息

化学式

Cs2K4Hg2Au

2.00 · 22.2%

4.00 · 44.4%

2.00 · 22.2%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.0307

eV/atom

形成能

-0.1542

eV/atom

校正后总能量

-11.5087

原始总能量

-11.5087

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.0185

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D4_318_spg2

分解产物

K3Hg Cs2Hg K2HgAu Cs2Au

计算时间

2022-06-19 15:28:20.452880

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: agm004569461).

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 agm004569461
data_agm004569461
_cell_length_a     8.66986
_cell_length_b     8.42019
_cell_length_c     7.79317
_cell_angle_alpha  87.37330
_cell_angle_beta   111.57202
_cell_angle_gamma  110.90411
_cell_volume       491.85169
_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
  Cs1 Cs 0.08841 0.66039 0.26858 1.00000
  Cs2 Cs 0.91159 0.33961 0.73142 1.00000
  K1 K 0.54726 0.77066 0.90871 1.00000
  K2 K 0.72420 0.81924 0.49439 1.00000
  K3 K 0.45274 0.22934 0.09129 1.00000
  K4 K 0.27580 0.18076 0.50561 1.00000
  Hg1 Hg 0.85858 0.15805 0.19471 1.00000
  Hg2 Hg 0.14142 0.84195 0.80529 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000

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