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CsRbGeI4

Alexandria ALEX

Alex-ID: agm005048821 · 空间群: I4mm (#107)

基础信息

化学式
CsRbGeI4
Alex-ID
agm005048821
元素数
4
位点数
7
空间群
I4mm (#107)
晶系
tetragonal
体积
336.10
ų
晶胞参数 a
5.9479
Å
晶胞参数 b
5.9479
Å
晶胞参数 c
10.3898
Å
α 角
106.63
°
β 角
106.63
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsRbGeI4
Cs
1.00 · 14.3%
Rb
1.00 · 14.3%
Ge
1.00 · 14.3%
I
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0246
eV/atom
形成能
-1.0025
eV/atom
校正后总能量
-19.6595
eV
原始总能量
-19.6595
eV

电子结构

间接带隙
1.1191
eV
直接带隙
1.1191
eV
费米能级态密度
-0.0020
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_88_spg107

分解产物

CsGeI3 RbI

计算时间

2022-07-31 21:02:40.660452

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: agm005048821).

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 agm005048821
data_agm005048821
_cell_length_a     5.94789
_cell_length_b     5.94789
_cell_length_c     10.38982
_cell_angle_alpha  106.63278
_cell_angle_beta   106.63278
_cell_angle_gamma  90.00000
_cell_volume       336.10391
_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 0.64065 0.64065 0.28130 1.00000
  Rb1 Rb 0.36069 0.36069 0.72139 1.00000
  Ge1 Ge 0.99952 0.99952 0.99904 1.00000
  I1 I 0.99747 0.49747 0.99494 1.00000
  I2 I 0.49747 0.99747 0.99494 1.00000
  I3 I 0.84179 0.84179 0.68358 1.00000
  I4 I 0.16241 0.16241 0.32481 1.00000
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