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Cs4Rb2GeSb2

Alexandria ALEX

Alex-ID: agm004564720 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Cs4Rb2GeSb2
Alex-ID
agm004564720
元素数
4
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
500.33
ų
晶胞参数 a
5.8448
Å
晶胞参数 b
9.9127
Å
晶胞参数 c
9.9127
Å
α 角
68.16
°
β 角
73.39
°
γ 角
73.39
°

组成

元素组成（原子分数）
组成信息
化学式
Cs4Rb2GeSb2
Cs
4.00 · 44.4%
Rb
2.00 · 22.2%
Ge
1.00 · 11.1%
Sb
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.2276
eV/atom
形成能
-0.1239
eV/atom
校正后总能量
-19.3377
eV
原始总能量
-19.3377
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0041
eV
费米能级态密度
6.6313
总磁矩
1.6328
μB

其他信息

原型 ID

AB2C2D4_176_spg71

分解产物

Cs5Sb4 Rb3Sb Cs2RbSb CsGe

计算时间

2022-06-21 07:32:35.986380

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: agm004564720).

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 agm004564720
data_agm004564720
_cell_length_a     5.84477
_cell_length_b     9.91267
_cell_length_c     9.91267
_cell_angle_alpha  68.16398
_cell_angle_beta   73.38539
_cell_angle_gamma  73.38539
_cell_volume       500.33073
_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
  Cs1 Cs 0.13225 0.67292 0.07068 1.00000
  Cs2 Cs 0.86775 0.92932 0.32708 1.00000
  Cs3 Cs 0.86775 0.32708 0.92932 1.00000
  Cs4 Cs 0.13225 0.07068 0.67292 1.00000
  Rb1 Rb 0.34749 0.64726 0.64726 1.00000
  Rb2 Rb 0.65251 0.35274 0.35274 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.30012 0.19937 0.19937 1.00000
  Sb2 Sb 0.69988 0.80063 0.80063 1.00000
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