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KGe2F6

Alexandria ALEX

Alex-ID: agm097227243 · 空间群: P1 (#1)

基础信息

化学式
KGe2F6
Alex-ID
agm097227243
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
190.45
ų
晶胞参数 a
5.5608
Å
晶胞参数 b
4.8584
Å
晶胞参数 c
7.0689
Å
α 角
94.08
°
β 角
91.11
°
γ 角
90.32
°

组成

元素组成(原子分数)
组成信息
化学式
KGe2F6
K
1.00 · 11.1%
Ge
2.00 · 22.2%
F
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1486
eV/atom
形成能
-2.5872
eV/atom
校正后总能量
-42.1446
eV
原始总能量
-42.1446
eV

电子结构

间接带隙
0.1362
eV
直接带隙
0.7863
eV
费米能级态密度
0.2500
总磁矩
1.0118
μB

其他信息

原型 ID

AB2C6_2110_spg38

分解产物

GeF2 K2GeF6

计算时间

2025-04-06 23:06:00

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: agm097227243).

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 agm097227243
data_agm097227243
_cell_length_a     5.56077
_cell_length_b     4.85838
_cell_length_c     7.06886
_cell_angle_alpha  94.08028
_cell_angle_beta   91.10605
_cell_angle_gamma  90.32087
_cell_volume       190.45054
_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
  K1 K 0.74326 0.39945 0.33258 1.00000
  Ge1 Ge 0.74025 0.85217 0.89496 1.00000
  Ge2 Ge 0.22909 0.85522 0.50226 1.00000
  F1 F 0.69486 0.50001 0.96756 1.00000
  F2 F 0.25643 0.48590 0.45314 1.00000
  F3 F 0.01585 0.90490 0.30308 1.00000
  F4 F 0.89363 0.72080 0.66356 1.00000
  F5 F 0.50087 0.92999 0.37283 1.00000
  F6 F 0.42575 0.85156 0.76003 1.00000
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