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Cs2RbGeF8

Alexandria ALEX

Alex-ID: agm019042183 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
Cs2RbGeF8
Alex-ID
agm019042183
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
261.65
ų
晶胞参数 a
5.6071
Å
晶胞参数 b
5.7995
Å
晶胞参数 c
8.1593
Å
α 角
90.00
°
β 角
99.55
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2RbGeF8
Cs
2.00 · 16.7%
Rb
1.00 · 8.3%
Ge
1.00 · 8.3%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0452
eV/atom
形成能
-2.8147
eV/atom
校正后总能量
-52.4389
eV
原始总能量
-52.4389
eV

电子结构

间接带隙
1.3423
eV
直接带隙
1.3857
eV
费米能级态密度
-0.0006
总磁矩
1.1542
μB

其他信息

原型 ID

ABC2D8_207_spg8

分解产物

RbF3 Cs2GeF6 RbF

计算时间

2024-12-10 19:38:46

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: agm019042183).

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 agm019042183
data_agm019042183
_cell_length_a     5.60712
_cell_length_b     5.79949
_cell_length_c     8.15930
_cell_angle_alpha  90.00000
_cell_angle_beta   99.55272
_cell_angle_gamma  90.00000
_cell_volume       261.64809
_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 0.39894 0.50000 0.21079 1.00000
  Cs2 Cs 0.60106 0.50000 0.78921 1.00000
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  F1 F 0.77647 0.00000 0.80391 1.00000
  F2 F 0.82933 0.22281 0.09010 1.00000
  F3 F 0.17067 0.22281 0.90990 1.00000
  F4 F 0.22353 0.00000 0.19609 1.00000
  F5 F 0.17067 0.77719 0.90990 1.00000
  F6 F 0.82933 0.77719 0.09010 1.00000
  F7 F 0.82104 0.50000 0.48240 1.00000
  F8 F 0.17896 0.50000 0.51760 1.00000
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