导航

HEAS Data Platform · 材料科学计算数据库

Rb2Tm4Si2Se11

Alexandria ALEX

Alex-ID: agm009267828 · 空间群: P4/ncc (#130)

Alexandria Database API

基础信息

化学式
Rb2Tm4Si2Se11
Alex-ID
agm009267828
元素数
4
位点数
76
空间群
P4/ncc (#130)
晶系
tetragonal
体积
2,265.37
ų
晶胞参数 a
8.9839
Å
晶胞参数 b
8.9839
Å
晶胞参数 c
28.0678
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
Rb2Tm4Si2Se11
Rb
8.00 · 10.5%
Tm
16.00 · 21.1%
Si
8.00 · 10.5%
Se
44.00 · 57.9%

能量与稳定性

凸包上方能量
0.0132
eV/atom
形成能
-1.3753
eV/atom
校正后总能量
-380.7784
eV
原始总能量
-380.7785
eV

电子结构

间接带隙
1.1309
eV
直接带隙
1.1309
eV
费米能级态密度
-0.0250
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C4D11_7_spg130

分解产物

RbTmSiSe4 Tm2Se3

计算时间

2025-03-13 01:18:44

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: agm009267828).

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 agm009267828
data_agm009267828
_cell_length_a     8.98391
_cell_length_b     8.98391
_cell_length_c     28.06776
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2265.36779
_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 0.50000 0.00000 0.63281 1.00000
  Rb2 Rb 0.50000 0.00000 0.80063 1.00000
  Rb3 Rb 0.00000 0.50000 0.69937 1.00000
  Rb4 Rb 0.50000 0.00000 0.13281 1.00000
  Rb5 Rb 0.50000 0.00000 0.30063 1.00000
  Rb6 Rb 0.00000 0.50000 0.86719 1.00000
  Rb7 Rb 0.00000 0.50000 0.19937 1.00000
  Rb8 Rb 0.00000 0.50000 0.36719 1.00000
  Tm1 Tm 0.39716 0.69793 0.44437 1.00000
  Tm2 Tm 0.10284 0.80207 0.55563 1.00000
  Tm3 Tm 0.30207 0.39716 0.55563 1.00000
  Tm4 Tm 0.19793 0.89716 0.94437 1.00000
  Tm5 Tm 0.80207 0.10284 0.94437 1.00000
  Tm6 Tm 0.10284 0.19793 0.05563 1.00000
  Tm7 Tm 0.69793 0.39716 0.05563 1.00000
  Tm8 Tm 0.19793 0.10284 0.44437 1.00000
  Tm9 Tm 0.89716 0.19793 0.55563 1.00000
  Tm10 Tm 0.39716 0.30207 0.94437 1.00000
  Tm11 Tm 0.80207 0.89716 0.44437 1.00000
  Tm12 Tm 0.30207 0.60284 0.05563 1.00000
  Tm13 Tm 0.89716 0.80207 0.05563 1.00000
  Tm14 Tm 0.60284 0.30207 0.44437 1.00000
  Tm15 Tm 0.60284 0.69793 0.94437 1.00000
  Tm16 Tm 0.69793 0.60284 0.55563 1.00000
  Si1 Si 0.50000 0.50000 0.69447 1.00000
  Si2 Si 0.00000 0.00000 0.80553 1.00000
  Si3 Si 0.00000 0.00000 0.19447 1.00000
  Si4 Si 0.50000 0.50000 0.30553 1.00000
  Si5 Si 0.00000 0.00000 0.69447 1.00000
  Si6 Si 0.50000 0.50000 0.80553 1.00000
  Si7 Si 0.50000 0.50000 0.19447 1.00000
  Si8 Si 0.00000 0.00000 0.30553 1.00000
  Se1 Se 0.69385 0.39456 0.95277 1.00000
  Se2 Se 0.80615 0.10544 0.04723 1.00000
  Se3 Se 0.69385 0.60544 0.45277 1.00000
  Se4 Se 0.66222 0.64715 0.65342 1.00000
  Se5 Se 0.10544 0.80615 0.45277 1.00000
  Se6 Se 0.60544 0.69385 0.04723 1.00000
  Se7 Se 0.66222 0.35285 0.15342 1.00000
  Se8 Se 0.30615 0.39456 0.45277 1.00000
  Se9 Se 0.36218 0.36218 0.25000 1.00000
  Se10 Se 0.30615 0.60544 0.95277 1.00000
  Se11 Se 0.39456 0.69385 0.54723 1.00000
  Se12 Se 0.89456 0.19385 0.45277 1.00000
  Se13 Se 0.13782 0.13782 0.75000 1.00000
  Se14 Se 0.36218 0.63782 0.75000 1.00000
  Se15 Se 0.35285 0.33778 0.84658 1.00000
  Se16 Se 0.14715 0.16222 0.15342 1.00000
  Se17 Se 0.50000 0.00000 0.93862 1.00000
  Se18 Se 0.89456 0.80615 0.95277 1.00000
  Se19 Se 0.86218 0.86218 0.75000 1.00000
  Se20 Se 0.64715 0.33778 0.34658 1.00000
  Se21 Se 0.35285 0.66222 0.34658 1.00000
  Se22 Se 0.85285 0.83778 0.15342 1.00000
  Se23 Se 0.80615 0.89456 0.54723 1.00000
  Se24 Se 0.50000 0.00000 0.43862 1.00000
  Se25 Se 0.16222 0.85285 0.84658 1.00000
  Se26 Se 0.33778 0.35285 0.65342 1.00000
  Se27 Se 0.00000 0.50000 0.56138 1.00000
  Se28 Se 0.16222 0.14715 0.34658 1.00000
  Se29 Se 0.83778 0.14715 0.84658 1.00000
  Se30 Se 0.85285 0.16222 0.65342 1.00000
  Se31 Se 0.86218 0.13782 0.25000 1.00000
  Se32 Se 0.10544 0.19385 0.95277 1.00000
  Se33 Se 0.13782 0.86218 0.25000 1.00000
  Se34 Se 0.39456 0.30615 0.04723 1.00000
  Se35 Se 0.83778 0.85285 0.34658 1.00000
  Se36 Se 0.00000 0.50000 0.06138 1.00000
  Se37 Se 0.33778 0.64715 0.15342 1.00000
  Se38 Se 0.19385 0.89456 0.04723 1.00000
  Se39 Se 0.14715 0.83778 0.65342 1.00000
  Se40 Se 0.60544 0.30615 0.54723 1.00000
  Se41 Se 0.63782 0.63782 0.25000 1.00000
  Se42 Se 0.64715 0.66222 0.84658 1.00000
  Se43 Se 0.63782 0.36218 0.75000 1.00000
  Se44 Se 0.19385 0.10544 0.54723 1.00000
获取直接链接