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Cs8Na6Hg

Alexandria ALEX

Alex-ID: agm005998926 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Cs8Na6Hg
Alex-ID
agm005998926
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
1,188.89
ų
晶胞参数 a
11.0783
Å
晶胞参数 b
11.0783
Å
晶胞参数 c
11.0783
Å
α 角
71.63
°
β 角
71.63
°
γ 角
71.63
°

组成

元素组成（原子分数）
组成信息
化学式
Cs8Na6Hg
Cs
8.00 · 53.3%
Na
6.00 · 40.0%
Hg
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0712
eV/atom
形成能
0.0333
eV/atom
校正后总能量
-14.6266
eV
原始总能量
-14.6266
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0619
eV
费米能级态密度
9.1099
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_63_spg148

分解产物

Cs2Na3Hg2 Cs Na

计算时间

2023-09-08 20:01:47.262314

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: agm005998926).

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 agm005998926
data_agm005998926
_cell_length_a     11.07831
_cell_length_b     11.07831
_cell_length_c     11.07831
_cell_angle_alpha  71.62877
_cell_angle_beta   71.62877
_cell_angle_gamma  71.62877
_cell_volume       1188.88921
_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 0.11568 0.84896 0.33902 1.00000
  Cs2 Cs 0.66098 0.88432 0.15104 1.00000
  Cs3 Cs 0.15104 0.66098 0.88432 1.00000
  Cs4 Cs 0.31988 0.31988 0.31988 1.00000
  Cs5 Cs 0.68012 0.68012 0.68012 1.00000
  Cs6 Cs 0.84896 0.33902 0.11568 1.00000
  Cs7 Cs 0.33902 0.11568 0.84896 1.00000
  Cs8 Cs 0.88432 0.15104 0.66098 1.00000
  Na1 Na 0.33635 0.94301 0.55708 1.00000
  Na2 Na 0.44292 0.66365 0.05699 1.00000
  Na3 Na 0.05699 0.44292 0.66365 1.00000
  Na4 Na 0.94301 0.55708 0.33635 1.00000
  Na5 Na 0.55708 0.33635 0.94301 1.00000
  Na6 Na 0.66365 0.05699 0.44292 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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