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CsGeF5

Alexandria ALEX

Alex-ID: agm005752448 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
CsGeF5
Alex-ID
agm005752448
元素数
3
位点数
14
空间群
Imma (#74)
晶系
orthorhombic
体积
268.35
ų
晶胞参数 a
7.0496
Å
晶胞参数 b
7.0496
Å
晶胞参数 c
7.0399
Å
α 角
113.02
°
β 角
107.38
°
γ 角
108.13
°

组成

元素组成（原子分数）
组成信息
化学式
CsGeF5
Cs
2.00 · 14.3%
Ge
2.00 · 14.3%
F
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0187
eV/atom
形成能
-2.9611
eV/atom
校正后总能量
-66.6086
eV
原始总能量
-66.6086
eV

电子结构

间接带隙
5.0094
eV
直接带隙
5.0244
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_471_spg15

分解产物

CsGeF5

计算时间

2023-07-14 03:44:11.853686

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: agm005752448).

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 agm005752448
data_agm005752448
_cell_length_a     7.04959
_cell_length_b     7.04959
_cell_length_c     7.03994
_cell_angle_alpha  113.02225
_cell_angle_beta   107.37613
_cell_angle_gamma  108.13231
_cell_volume       268.34967
_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 0.47723 0.72723 0.25000 1.00000
  Cs2 Cs 0.52277 0.27277 0.75000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.50000 0.50000 1.00000
  F1 F 0.21670 0.00209 0.21500 1.00000
  F2 F 0.21591 0.74745 0.53539 1.00000
  F3 F 0.21291 0.49830 0.71500 1.00000
  F4 F 0.04156 0.29156 0.25000 1.00000
  F5 F 0.21206 0.18053 0.96461 1.00000
  F6 F 0.78794 0.81947 0.03539 1.00000
  F7 F 0.95844 0.70844 0.75000 1.00000
  F8 F 0.78709 0.50170 0.28500 1.00000
  F9 F 0.78409 0.25255 0.46461 1.00000
  F10 F 0.78330 0.99791 0.78500 1.00000
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