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Rb3Ti5Se12

Alexandria ALEX

Alex-ID: agm001817709 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式
Rb3Ti5Se12
Alex-ID
agm001817709
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
2,353.00
ų
晶胞参数 a
14.5127
Å
晶胞参数 b
14.5127
Å
晶胞参数 c
14.5127
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Rb3Ti5Se12
Rb
12.00 · 15.0%
Ti
20.00 · 25.0%
Se
48.00 · 60.0%

能量与稳定性

凸包上方能量
0.2167
eV/atom
形成能
-0.9501
eV/atom
校正后总能量
-413.0659
eV
原始总能量
-413.0659
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
61.5186
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C12_39_spg230

分解产物

Rb2TiSe3 Rb2Ti2Se9 Rb(TiSe2)4

计算时间

2021-07-25 13:20:35.001096

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: agm001817709).

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 agm001817709
data_agm001817709
_cell_length_a     14.51270
_cell_length_b     14.51270
_cell_length_c     14.51270
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2353.00432
_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 0.75000 0.37500 0.12500 1.00000
  Rb2 Rb 0.87500 0.75000 0.12500 1.00000
  Rb3 Rb 0.37500 0.75000 0.62500 1.00000
  Rb4 Rb 0.25000 0.12500 0.37500 1.00000
  Rb5 Rb 0.87500 0.12500 0.25000 1.00000
  Rb6 Rb 0.37500 0.62500 0.25000 1.00000
  Rb7 Rb 0.62500 0.37500 0.75000 1.00000
  Rb8 Rb 0.12500 0.87500 0.75000 1.00000
  Rb9 Rb 0.75000 0.87500 0.62500 1.00000
  Rb10 Rb 0.62500 0.25000 0.37500 1.00000
  Rb11 Rb 0.12500 0.25000 0.87500 1.00000
  Rb12 Rb 0.25000 0.62500 0.87500 1.00000
  Ti1 Ti 0.12500 0.37500 0.25000 1.00000
  Ti2 Ti 0.00000 0.50000 0.00000 1.00000
  Ti3 Ti 0.00000 0.00000 0.00000 1.00000
  Ti4 Ti 0.37500 0.25000 0.12500 1.00000
  Ti5 Ti 0.50000 0.00000 0.50000 1.00000
  Ti6 Ti 0.50000 0.50000 0.00000 1.00000
  Ti7 Ti 0.12500 0.75000 0.37500 1.00000
  Ti8 Ti 0.75000 0.12500 0.87500 1.00000
  Ti9 Ti 0.75000 0.62500 0.37500 1.00000
  Ti10 Ti 0.37500 0.12500 0.75000 1.00000
  Ti11 Ti 0.62500 0.87500 0.25000 1.00000
  Ti12 Ti 0.50000 0.50000 0.50000 1.00000
  Ti13 Ti 0.50000 0.00000 0.00000 1.00000
  Ti14 Ti 0.00000 0.00000 0.50000 1.00000
  Ti15 Ti 0.25000 0.37500 0.62500 1.00000
  Ti16 Ti 0.25000 0.87500 0.12500 1.00000
  Ti17 Ti 0.00000 0.50000 0.50000 1.00000
  Ti18 Ti 0.87500 0.25000 0.62500 1.00000
  Ti19 Ti 0.62500 0.75000 0.87500 1.00000
  Ti20 Ti 0.87500 0.62500 0.75000 1.00000
  Se1 Se 0.68605 0.10025 0.00256 1.00000
  Se2 Se 0.31650 0.50256 0.40231 1.00000
  Se3 Se 0.99744 0.39975 0.31395 1.00000
  Se4 Se 0.50256 0.18605 0.10025 1.00000
  Se5 Se 0.58581 0.68605 0.68350 1.00000
  Se6 Se 0.99744 0.59769 0.18350 1.00000
  Se7 Se 0.31650 0.81395 0.41419 1.00000
  Se8 Se 0.09769 0.91419 0.10025 1.00000
  Se9 Se 0.59769 0.99744 0.68350 1.00000
  Se10 Se 0.68605 0.58581 0.18350 1.00000
  Se11 Se 0.81395 0.49744 0.39975 1.00000
  Se12 Se 0.81650 0.90231 0.00256 1.00000
  Se13 Se 0.10025 0.68605 0.50256 1.00000
  Se14 Se 0.39975 0.40231 0.08581 1.00000
  Se15 Se 0.08581 0.90231 0.39975 1.00000
  Se16 Se 0.41419 0.10025 0.59769 1.00000
  Se17 Se 0.08581 0.18350 0.18605 1.00000
  Se18 Se 0.49744 0.68350 0.09769 1.00000
  Se19 Se 0.81650 0.91419 0.31395 1.00000
  Se20 Se 0.10025 0.41419 0.09769 1.00000
  Se21 Se 0.39975 0.99744 0.81395 1.00000
  Se22 Se 0.59769 0.60025 0.41419 1.00000
  Se23 Se 0.90231 0.81650 0.50256 1.00000
  Se24 Se 0.81395 0.31650 0.91419 1.00000
  Se25 Se 0.40231 0.39975 0.58581 1.00000
  Se26 Se 0.09769 0.18350 0.49744 1.00000
  Se27 Se 0.18605 0.68350 0.08581 1.00000
  Se28 Se 0.18350 0.08581 0.68605 1.00000
  Se29 Se 0.60025 0.00256 0.18605 1.00000
  Se30 Se 0.89975 0.58581 0.90231 1.00000
  Se31 Se 0.50256 0.31650 0.90231 1.00000
  Se32 Se 0.58581 0.89975 0.40231 1.00000
  Se33 Se 0.91419 0.81650 0.81395 1.00000
  Se34 Se 0.91419 0.09769 0.60025 1.00000
  Se35 Se 0.89975 0.31395 0.49744 1.00000
  Se36 Se 0.18350 0.09769 0.99744 1.00000
  Se37 Se 0.60025 0.59769 0.91419 1.00000
  Se38 Se 0.40231 0.00256 0.31650 1.00000
  Se39 Se 0.31395 0.41419 0.81650 1.00000
  Se40 Se 0.18605 0.50256 0.60025 1.00000
  Se41 Se 0.90231 0.08581 0.89975 1.00000
  Se42 Se 0.68350 0.18605 0.58581 1.00000
  Se43 Se 0.49744 0.81395 0.89975 1.00000
  Se44 Se 0.00256 0.40231 0.81650 1.00000
  Se45 Se 0.41419 0.31395 0.31650 1.00000
  Se46 Se 0.00256 0.60025 0.68605 1.00000
  Se47 Se 0.68350 0.49744 0.59769 1.00000
  Se48 Se 0.31395 0.89975 0.99744 1.00000
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