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RbSnH3

Alexandria ALEX

Alex-ID: agm082007185 · 空间群: P-3m1 (#164)

基础信息

化学式
RbSnH3
Alex-ID
agm082007185
元素数
3
位点数
10
空间群
P-3m1 (#164)
晶系
trigonal
体积
193.73
ų
晶胞参数 a
5.8327
Å
晶胞参数 b
5.8311
Å
晶胞参数 c
6.5704
Å
α 角
90.08
°
β 角
90.17
°
γ 角
119.90
°

组成

元素组成(原子分数)
组成信息
化学式
RbSnH3
Rb
2.00 · 20.0%
Sn
2.00 · 20.0%
H
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.3238
eV/atom
形成能
0.1495
eV/atom
校正后总能量
-27.8840
eV
原始总能量
-27.8840
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0063
eV
费米能级态密度
2.8444
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_94_spg182

分解产物

Rb4Sn23 RbH7 RbSnH

计算时间

2025-06-11 17:42:05

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: agm082007185).

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 agm082007185
data_agm082007185
_cell_length_a     5.83274
_cell_length_b     5.83114
_cell_length_c     6.57044
_cell_angle_alpha  90.07839
_cell_angle_beta   90.17481
_cell_angle_gamma  119.89809
_cell_volume       193.72775
_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 0.33341 0.66630 0.74400 1.00000
  Rb2 Rb 0.66659 0.33370 0.25600 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.50000 1.00000
  H1 H 0.72847 0.86454 0.27759 1.00000
  H2 H 0.27153 0.13546 0.72241 1.00000
  H3 H 0.13662 0.27302 0.28109 1.00000
  H4 H 0.86338 0.72698 0.71891 1.00000
  H5 H 0.13692 0.86376 0.28025 1.00000
  H6 H 0.86308 0.13624 0.71975 1.00000
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