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Rb8Na6Ag

Alexandria ALEX

Alex-ID: agm072949321 · 空间群: R-3 (#148)

基础信息

化学式
Rb8Na6Ag
Alex-ID
agm072949321
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
924.75
ų
晶胞参数 a
9.7529
Å
晶胞参数 b
9.7529
Å
晶胞参数 c
9.7529
Å
α 角
87.32
°
β 角
87.32
°
γ 角
87.32
°

组成

元素组成(原子分数)
组成信息
化学式
Rb8Na6Ag
Rb
8.00 · 53.3%
Na
6.00 · 40.0%
Ag
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0694
eV/atom
形成能
0.0606
eV/atom
校正后总能量
-17.5966
eV
原始总能量
-17.5966
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.7343
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_61_spg2

分解产物

Rb NaAg2 Na

计算时间

2024-10-06 19:31:47.938873

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: agm072949321).

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 agm072949321
data_agm072949321
_cell_length_a     9.75293
_cell_length_b     9.75293
_cell_length_c     9.75293
_cell_angle_alpha  87.32197
_cell_angle_beta   87.32197
_cell_angle_gamma  87.32197
_cell_volume       924.74800
_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
  Rb1 Rb 0.78284 0.78284 0.78284 1.00000
  Rb2 Rb 0.21716 0.21716 0.21716 1.00000
  Rb3 Rb 0.19244 0.65884 0.92275 1.00000
  Rb4 Rb 0.65884 0.92275 0.19244 1.00000
  Rb5 Rb 0.92275 0.19244 0.65884 1.00000
  Rb6 Rb 0.80756 0.34116 0.07725 1.00000
  Rb7 Rb 0.34116 0.07725 0.80756 1.00000
  Rb8 Rb 0.07725 0.80756 0.34116 1.00000
  Na1 Na 0.76800 0.53458 0.45078 1.00000
  Na2 Na 0.53458 0.45078 0.76800 1.00000
  Na3 Na 0.45078 0.76800 0.53458 1.00000
  Na4 Na 0.23200 0.46542 0.54922 1.00000
  Na5 Na 0.46542 0.54922 0.23200 1.00000
  Na6 Na 0.54922 0.23200 0.46542 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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