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Na2GeF5

Alexandria ALEX

Alex-ID: agm003468166 · 空间群: P1 (#1)

基础信息

化学式
Na2GeF5
Alex-ID
agm003468166
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
156.36
ų
晶胞参数 a
5.9984
Å
晶胞参数 b
6.4407
Å
晶胞参数 c
7.6091
Å
α 角
125.57
°
β 角
134.51
°
γ 角
79.86
°

组成

元素组成(原子分数)
组成信息
化学式
Na2GeF5
Na
2.00 · 25.0%
Ge
1.00 · 12.5%
F
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.1920
eV/atom
形成能
-2.7155
eV/atom
校正后总能量
-36.0823
eV
原始总能量
-36.0823
eV

电子结构

间接带隙
0.2885
eV
直接带隙
0.8008
eV
费米能级态密度
0.9814
总磁矩
1.0025
μB

其他信息

原型 ID

AB2C5_539_spg1

分解产物

NaGeF3 Na2GeF6 NaF

计算时间

2022-03-23 18:14:18.353018

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: agm003468166).

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 agm003468166
data_agm003468166
_cell_length_a     5.99843
_cell_length_b     6.44070
_cell_length_c     7.60914
_cell_angle_alpha  125.56545
_cell_angle_beta   134.50751
_cell_angle_gamma  79.85562
_cell_volume       156.35932
_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
  Na1 Na 0.20627 0.61243 0.20934 1.00000
  Na2 Na 0.37963 0.83495 0.84941 1.00000
  Ge1 Ge 0.10704 0.08856 0.15578 1.00000
  F1 F 0.05557 0.43743 0.33005 1.00000
  F2 F 0.22784 0.18879 0.02776 1.00000
  F3 F 0.95612 0.93946 0.23264 1.00000
  F4 F 0.18853 0.75470 0.98925 1.00000
  F5 F 0.65601 0.92068 0.75976 1.00000
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