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Rb4GeSe4

Alexandria ALEX

Alex-ID: agm014729299 · 空间群: P-43n (#218)

Alexandria Database API

基础信息

化学式
Rb4GeSe4
Alex-ID
agm014729299
元素数
3
位点数
72
空间群
P-43n (#218)
晶系
cubic
体积
2,725.76
ų
晶胞参数 a
13.9689
Å
晶胞参数 b
13.9689
Å
晶胞参数 c
13.9689
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
Rb4GeSe4
Rb
32.00 · 44.4%
Ge
8.00 · 11.1%
Se
32.00 · 44.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.0121
eV/atom
校正后总能量
-252.4722
eV
原始总能量
-252.4722
eV

电子结构

间接带隙
1.9082
eV
直接带隙
1.9082
eV
费米能级态密度
0.0000
总磁矩
0.0009
μB

其他信息

原型 ID

AB4C4_5_spg218

分解产物

Rb4GeSe4

计算时间

2024-09-26 23:56:24.043363

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: agm014729299).

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 agm014729299
data_agm014729299
_cell_length_a     13.96891
_cell_length_b     13.96891
_cell_length_c     13.96891
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2725.75846
_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 0.86765 0.64951 0.91233 1.00000
  Rb2 Rb 0.64951 0.08767 0.13235 1.00000
  Rb3 Rb 0.41233 0.85049 0.63235 1.00000
  Rb4 Rb 0.15004 0.15004 0.15004 1.00000
  Rb5 Rb 0.65004 0.34996 0.34996 1.00000
  Rb6 Rb 0.13235 0.35049 0.91233 1.00000
  Rb7 Rb 0.36765 0.58767 0.85049 1.00000
  Rb8 Rb 0.91233 0.86765 0.64951 1.00000
  Rb9 Rb 0.35049 0.08767 0.86765 1.00000
  Rb10 Rb 0.14951 0.63235 0.58767 1.00000
  Rb11 Rb 0.34996 0.65004 0.34996 1.00000
  Rb12 Rb 0.35049 0.91233 0.13235 1.00000
  Rb13 Rb 0.15004 0.84996 0.84996 1.00000
  Rb14 Rb 0.14951 0.36765 0.41233 1.00000
  Rb15 Rb 0.63235 0.58767 0.14951 1.00000
  Rb16 Rb 0.64951 0.91233 0.86765 1.00000
  Rb17 Rb 0.65004 0.65004 0.65004 1.00000
  Rb18 Rb 0.84996 0.84996 0.15004 1.00000
  Rb19 Rb 0.13235 0.64951 0.08767 1.00000
  Rb20 Rb 0.85049 0.36765 0.58767 1.00000
  Rb21 Rb 0.85049 0.63235 0.41233 1.00000
  Rb22 Rb 0.58767 0.85049 0.36765 1.00000
  Rb23 Rb 0.91233 0.13235 0.35049 1.00000
  Rb24 Rb 0.86765 0.35049 0.08767 1.00000
  Rb25 Rb 0.63235 0.41233 0.85049 1.00000
  Rb26 Rb 0.36765 0.41233 0.14951 1.00000
  Rb27 Rb 0.84996 0.15004 0.84996 1.00000
  Rb28 Rb 0.41233 0.14951 0.36765 1.00000
  Rb29 Rb 0.08767 0.86765 0.35049 1.00000
  Rb30 Rb 0.58767 0.14951 0.63235 1.00000
  Rb31 Rb 0.08767 0.13235 0.64951 1.00000
  Rb32 Rb 0.34996 0.34996 0.65004 1.00000
  Ge1 Ge 0.50000 0.25000 0.00000 1.00000
  Ge2 Ge 0.00000 0.50000 0.75000 1.00000
  Ge3 Ge 0.00000 0.50000 0.25000 1.00000
  Ge4 Ge 0.75000 0.00000 0.50000 1.00000
  Ge5 Ge 0.50000 0.75000 0.00000 1.00000
  Ge6 Ge 0.25000 0.00000 0.50000 1.00000
  Ge7 Ge 0.50000 0.50000 0.50000 1.00000
  Ge8 Ge 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.34340 0.09462 0.60923 1.00000
  Se2 Se 0.40093 0.59907 0.59907 1.00000
  Se3 Se 0.89077 0.59462 0.15660 1.00000
  Se4 Se 0.15660 0.89077 0.59462 1.00000
  Se5 Se 0.40093 0.40093 0.40093 1.00000
  Se6 Se 0.09907 0.90093 0.09907 1.00000
  Se7 Se 0.84340 0.10923 0.59462 1.00000
  Se8 Se 0.60923 0.65660 0.90538 1.00000
  Se9 Se 0.59462 0.15660 0.89077 1.00000
  Se10 Se 0.84340 0.89077 0.40538 1.00000
  Se11 Se 0.39077 0.34340 0.90538 1.00000
  Se12 Se 0.60923 0.34340 0.09462 1.00000
  Se13 Se 0.09462 0.39077 0.65660 1.00000
  Se14 Se 0.10923 0.40538 0.15660 1.00000
  Se15 Se 0.65660 0.90538 0.60923 1.00000
  Se16 Se 0.40538 0.84340 0.89077 1.00000
  Se17 Se 0.10923 0.59462 0.84340 1.00000
  Se18 Se 0.90538 0.60923 0.65660 1.00000
  Se19 Se 0.90093 0.90093 0.90093 1.00000
  Se20 Se 0.09462 0.60923 0.34340 1.00000
  Se21 Se 0.39077 0.65660 0.09462 1.00000
  Se22 Se 0.90093 0.09907 0.09907 1.00000
  Se23 Se 0.15660 0.10923 0.40538 1.00000
  Se24 Se 0.59907 0.40093 0.59907 1.00000
  Se25 Se 0.40538 0.15660 0.10923 1.00000
  Se26 Se 0.59907 0.59907 0.40093 1.00000
  Se27 Se 0.34340 0.90538 0.39077 1.00000
  Se28 Se 0.89077 0.40538 0.84340 1.00000
  Se29 Se 0.59462 0.84340 0.10923 1.00000
  Se30 Se 0.90538 0.39077 0.34340 1.00000
  Se31 Se 0.65660 0.09462 0.39077 1.00000
  Se32 Se 0.09907 0.09907 0.90093 1.00000
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