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Rb5LiSn6

Alexandria ALEX

Alex-ID: agm006136102 · 空间群: C2/m (#12)

基础信息

化学式
Rb5LiSn6
Alex-ID
agm006136102
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
514.13
ų
晶胞参数 a
9.5638
Å
晶胞参数 b
7.6225
Å
晶胞参数 c
8.3286
Å
α 角
62.77
°
β 角
81.98
°
γ 角
72.24
°

组成

元素组成(原子分数)
组成信息
化学式
Rb5LiSn6
Sn
6.00 · 50.0%
Rb
5.00 · 41.7%
Li
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1586
eV/atom
形成能
-0.1395
eV/atom
校正后总能量
-32.4433
eV
原始总能量
-32.4433
eV

电子结构

间接带隙
0.0652
eV
直接带隙
0.2073
eV
费米能级态密度
1.7028
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_54_spg12

分解产物

Rb2LiSn4 Li2Sn RbSn

计算时间

2023-08-31 09:07:41.015526

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: agm006136102).

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 agm006136102
data_agm006136102
_cell_length_a     9.56378
_cell_length_b     7.62249
_cell_length_c     8.32857
_cell_angle_alpha  62.76685
_cell_angle_beta   81.97713
_cell_angle_gamma  72.24243
_cell_volume       514.12803
_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
  Sn1 Sn 0.67581 0.89430 0.00000 1.00000
  Sn2 Sn 0.78757 0.03471 0.21889 1.00000
  Sn3 Sn 0.21243 0.74640 0.21888 1.00000
  Sn4 Sn 0.21243 0.96529 0.78111 1.00000
  Sn5 Sn 0.78757 0.25360 0.78112 1.00000
  Sn6 Sn 0.32419 0.10570 1.00000 1.00000
  Rb1 Rb 0.50000 0.22984 0.54031 1.00000
  Rb2 Rb 0.00000 0.64994 0.70013 1.00000
  Rb3 Rb 1.00000 0.35006 0.29987 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Rb5 Rb 0.50000 0.77016 0.45969 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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