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Rb2Sn2H5

Alexandria ALEX

Alex-ID: agm007019971 · 空间群: C2/m (#12)

基础信息

化学式
Rb2Sn2H5
Alex-ID
agm007019971
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
174.36
ų
晶胞参数 a
8.0591
Å
晶胞参数 b
8.0591
Å
晶胞参数 c
6.4566
Å
α 角
59.45
°
β 角
59.45
°
γ 角
29.25
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2Sn2H5
Rb
2.00 · 22.2%
Sn
2.00 · 22.2%
H
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1490
eV/atom
形成能
-0.0361
eV/atom
校正后总能量
-26.4642
eV
原始总能量
-26.4642
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
1.1737
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_114_spg12

分解产物

Rb4Sn23 RbH7 RbSnH

计算时间

2024-10-22 08:22:11.034998

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: agm007019971).

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 agm007019971
data_agm007019971
_cell_length_a     8.05911
_cell_length_b     8.05911
_cell_length_c     6.45662
_cell_angle_alpha  59.45176
_cell_angle_beta   59.45176
_cell_angle_gamma  29.25111
_cell_volume       174.36487
_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 0.59174 0.59174 0.60667 1.00000
  Rb2 Rb 0.40826 0.40826 0.39333 1.00000
  Sn1 Sn 0.84835 0.84835 0.02084 1.00000
  Sn2 Sn 0.15165 0.15165 0.97916 1.00000
  H1 H 0.60956 0.60956 0.02076 1.00000
  H2 H 0.39044 0.39044 0.97924 1.00000
  H3 H 0.91930 0.91930 0.69101 1.00000
  H4 H 0.08070 0.08070 0.30899 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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