导航

HEAS Data Platform · 材料科学计算数据库

CsGeF5

Alexandria ALEX

Alex-ID: agm081667973 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式
CsGeF5
Alex-ID
agm081667973
元素数
3
位点数
14
空间群
Cc (#9)
晶系
monoclinic
体积
294.36
ų
晶胞参数 a
5.9546
Å
晶胞参数 b
5.9546
Å
晶胞参数 c
10.4819
Å
α 角
65.48
°
β 角
114.52
°
γ 角
114.38
°

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
0.0233
eV/atom
形成能
-2.9565
eV/atom
校正后总能量
-66.5445
eV
原始总能量
-66.5445
eV

电子结构

间接带隙
5.4329
eV
直接带隙
5.4599
eV
费米能级态密度
0.0000
总磁矩
0.1661
μB

其他信息

原型 ID

ABC5_614_spg15

分解产物

CsGeF5

计算时间

2025-02-23 15:44:45

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: agm081667973).

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 agm081667973
data_agm081667973
_cell_length_a     5.95464
_cell_length_b     5.95464
_cell_length_c     10.48187
_cell_angle_alpha  65.47756
_cell_angle_beta   114.52244
_cell_angle_gamma  114.38452
_cell_volume       294.35602
_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 0.50378 0.50829 0.28185 1.00000
  Cs2 Cs 0.49171 0.49622 0.78185 1.00000
  Ge1 Ge 0.99586 0.99537 0.03470 1.00000
  Ge2 Ge 0.00463 0.00414 0.53470 1.00000
  F1 F 0.73071 0.05157 0.38242 1.00000
  F2 F 0.28826 0.96122 0.54271 1.00000
  F3 F 0.03878 0.71174 0.04271 1.00000
  F4 F 0.94843 0.26929 0.88242 1.00000
  F5 F 0.65078 0.84477 0.98355 1.00000
  F6 F 0.33891 0.14715 0.07189 1.00000
  F7 F 0.85285 0.66109 0.57189 1.00000
  F8 F 0.15523 0.34922 0.48355 1.00000
  F9 F 0.00204 0.00243 0.70281 1.00000
  F10 F 0.99757 0.99796 0.20281 1.00000
获取直接链接