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Rb7NaSi8

Alexandria ALEX

Alex-ID: agm005237673 · 空间群: Pa-3 (#205)

Alexandria Database API

基础信息

化学式
Rb7NaSi8
Alex-ID
agm005237673
元素数
3
位点数
64
空间群
Pa-3 (#205)
晶系
cubic
体积
2,272.39
ų
晶胞参数 a
13.1470
Å
晶胞参数 b
13.1470
Å
晶胞参数 c
13.1470
Å
α 角
90.00
°
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
Rb7NaSi8
Rb
28.00 · 43.8%
Na
4.00 · 6.3%
Si
32.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.0567
eV/atom
校正后总能量
-209.5356
eV
原始总能量
-209.5356
eV

电子结构

间接带隙
1.7007
eV
直接带隙
1.7355
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB7C8_2_spg205

分解产物

Rb7NaSi8

计算时间

2023-01-01 22:41:50.365677

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: agm005237673).

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 agm005237673
data_agm005237673
_cell_length_a     13.14702
_cell_length_b     13.14702
_cell_length_c     13.14702
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2272.38687
_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 0.22676 0.68748 0.45780 1.00000
  Rb2 Rb 0.77324 0.18748 0.04220 1.00000
  Rb3 Rb 0.27324 0.31252 0.95780 1.00000
  Rb4 Rb 0.72676 0.81252 0.54220 1.00000
  Rb5 Rb 0.45780 0.22676 0.68748 1.00000
  Rb6 Rb 0.04220 0.77324 0.18748 1.00000
  Rb7 Rb 0.95780 0.27324 0.31252 1.00000
  Rb8 Rb 0.54220 0.72676 0.81252 1.00000
  Rb9 Rb 0.68748 0.45780 0.22676 1.00000
  Rb10 Rb 0.18748 0.04220 0.77324 1.00000
  Rb11 Rb 0.31252 0.95780 0.27324 1.00000
  Rb12 Rb 0.81252 0.54220 0.72676 1.00000
  Rb13 Rb 0.77324 0.31252 0.54220 1.00000
  Rb14 Rb 0.22676 0.81252 0.95780 1.00000
  Rb15 Rb 0.72676 0.68748 0.04220 1.00000
  Rb16 Rb 0.27324 0.18748 0.45780 1.00000
  Rb17 Rb 0.54220 0.77324 0.31252 1.00000
  Rb18 Rb 0.95780 0.22676 0.81252 1.00000
  Rb19 Rb 0.04220 0.72676 0.68748 1.00000
  Rb20 Rb 0.45780 0.27324 0.18748 1.00000
  Rb21 Rb 0.31252 0.54220 0.77324 1.00000
  Rb22 Rb 0.81252 0.95780 0.22676 1.00000
  Rb23 Rb 0.68748 0.04220 0.72676 1.00000
  Rb24 Rb 0.18748 0.45780 0.27324 1.00000
  Rb25 Rb 0.00000 0.00000 0.50000 1.00000
  Rb26 Rb 0.00000 0.50000 0.00000 1.00000
  Rb27 Rb 0.50000 0.00000 0.00000 1.00000
  Rb28 Rb 0.50000 0.50000 0.50000 1.00000
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.50000 0.50000 1.00000
  Na4 Na 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.30173 0.69827 0.19827 1.00000
  Si2 Si 0.69827 0.19827 0.30173 1.00000
  Si3 Si 0.19827 0.30173 0.69827 1.00000
  Si4 Si 0.80173 0.80173 0.80173 1.00000
  Si5 Si 0.69827 0.30173 0.80173 1.00000
  Si6 Si 0.30173 0.80173 0.69827 1.00000
  Si7 Si 0.80173 0.69827 0.30173 1.00000
  Si8 Si 0.19827 0.19827 0.19827 1.00000
  Si9 Si 0.42325 0.56111 0.20149 1.00000
  Si10 Si 0.57675 0.06111 0.29851 1.00000
  Si11 Si 0.07675 0.43889 0.70149 1.00000
  Si12 Si 0.92325 0.93889 0.79851 1.00000
  Si13 Si 0.20149 0.42325 0.56111 1.00000
  Si14 Si 0.29851 0.57675 0.06111 1.00000
  Si15 Si 0.70149 0.07675 0.43889 1.00000
  Si16 Si 0.79851 0.92325 0.93889 1.00000
  Si17 Si 0.56111 0.20149 0.42325 1.00000
  Si18 Si 0.06111 0.29851 0.57675 1.00000
  Si19 Si 0.43889 0.70149 0.07675 1.00000
  Si20 Si 0.93889 0.79851 0.92325 1.00000
  Si21 Si 0.57675 0.43889 0.79851 1.00000
  Si22 Si 0.42325 0.93889 0.70149 1.00000
  Si23 Si 0.92325 0.56111 0.29851 1.00000
  Si24 Si 0.07675 0.06111 0.20149 1.00000
  Si25 Si 0.79851 0.57675 0.43889 1.00000
  Si26 Si 0.70149 0.42325 0.93889 1.00000
  Si27 Si 0.29851 0.92325 0.56111 1.00000
  Si28 Si 0.20149 0.07675 0.06111 1.00000
  Si29 Si 0.43889 0.79851 0.57675 1.00000
  Si30 Si 0.93889 0.70149 0.42325 1.00000
  Si31 Si 0.56111 0.29851 0.92325 1.00000
  Si32 Si 0.06111 0.20149 0.07675 1.00000
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