导航

HEAS Data Platform · 材料科学计算数据库

CsRbGeCl4

Alexandria ALEX

Alex-ID: agm005048823 · 空间群: I4mm (#107)

基础信息

化学式
CsRbGeCl4
Alex-ID
agm005048823
元素数
4
位点数
7
空间群
I4mm (#107)
晶系
tetragonal
体积
239.72
ų
晶胞参数 a
5.3067
Å
晶胞参数 b
5.3067
Å
晶胞参数 c
9.3028
Å
α 角
106.57
°
β 角
106.57
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsRbGeCl4
Cs
1.00 · 14.3%
Rb
1.00 · 14.3%
Ge
1.00 · 14.3%
Cl
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0252
eV/atom
形成能
-1.8373
eV/atom
校正后总能量
-24.3180
eV
原始总能量
-24.3180
eV

电子结构

间接带隙
1.7294
eV
直接带隙
1.7294
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_88_spg107

分解产物

CsGeCl3 RbCl

计算时间

2022-07-15 10:15:37.100163

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: agm005048823).

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 agm005048823
data_agm005048823
_cell_length_a     5.30672
_cell_length_b     5.30672
_cell_length_c     9.30281
_cell_angle_alpha  106.57207
_cell_angle_beta   106.57207
_cell_angle_gamma  90.00000
_cell_volume       239.72094
_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 0.64340 0.64340 0.28680 1.00000
  Rb1 Rb 0.35911 0.35911 0.71823 1.00000
  Ge1 Ge 0.99747 0.99747 0.99495 1.00000
  Cl1 Cl 0.99525 0.49525 0.99049 1.00000
  Cl2 Cl 0.49525 0.99525 0.99049 1.00000
  Cl3 Cl 0.84610 0.84610 0.69220 1.00000
  Cl4 Cl 0.16342 0.16342 0.32684 1.00000
获取直接链接