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Rb4Ga2Ge5

Alexandria ALEX

Alex-ID: agm005678947 · 空间群: P2/m (#10)

基础信息

化学式
Rb4Ga2Ge5
Alex-ID
agm005678947
元素数
3
位点数
11
空间群
P2/m (#10)
晶系
monoclinic
体积
342.98
ų
晶胞参数 a
5.9326
Å
晶胞参数 b
7.3122
Å
晶胞参数 c
7.9129
Å
α 角
87.67
°
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
Rb4Ga2Ge5
Rb
4.00 · 36.4%
Ga
2.00 · 18.2%
Ge
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.1566
eV/atom
形成能
-0.0334
eV/atom
校正后总能量
-33.3829
eV
原始总能量
-33.3829
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0620
eV
费米能级态密度
4.4262
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_174_spg10

分解产物

RbGaGe Rb4Ga4Ge19 RbGe

计算时间

2023-06-21 14:07:12.263938

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: agm005678947).

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 agm005678947
data_agm005678947
_cell_length_a     5.93260
_cell_length_b     7.31223
_cell_length_c     7.91291
_cell_angle_alpha  87.66867
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       342.98246
_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 0.26347 0.63043 1.00000
  Rb2 Rb 0.50000 0.24717 0.13693 1.00000
  Rb3 Rb 0.50000 0.73653 0.36957 1.00000
  Rb4 Rb 0.50000 0.75283 0.86307 1.00000
  Ga1 Ga 0.00000 0.07441 0.84687 1.00000
  Ga2 Ga 0.00000 0.92559 0.15313 1.00000
  Ge1 Ge 0.00000 0.57765 0.13509 1.00000
  Ge2 Ge 0.00000 0.37881 0.39392 1.00000
  Ge3 Ge 0.00000 0.00000 0.50000 1.00000
  Ge4 Ge 0.00000 0.62119 0.60608 1.00000
  Ge5 Ge 0.00000 0.42235 0.86491 1.00000
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