K2Ge(TeO4)3

Alexandria ALEX

Alex-ID: agm032208676 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

K2Ge(TeO4)3

Alex-ID

agm032208676

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

258.03

Å³

晶胞参数 a

7.0597

晶胞参数 b

7.0597

晶胞参数 c

7.0597

α 角

61.66

β 角

61.66

γ 角

61.66

组成

元素组成（原子分数）

组成信息

化学式

K2Ge(TeO4)3

2.00 · 11.1%

1.00 · 5.6%

3.00 · 16.7%

12.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.7350

eV/atom

校正后总能量

-106.9752

原始总能量

-98.5478

电子结构

间接带隙

0.6578

直接带隙

0.8331

费米能级态密度

-0.3218

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D12_271_spg2

分解产物

K2Ge(TeO4)3

计算时间

2025-02-27 16:43:34

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: agm032208676).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm032208676
data_agm032208676
_cell_length_a     7.05965
_cell_length_b     7.05965
_cell_length_c     7.05965
_cell_angle_alpha  61.65595
_cell_angle_beta   61.65595
_cell_angle_gamma  61.65595
_cell_volume       258.02897
_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 0.36603 0.36603 0.36603 1.00000
  K2 K 0.63397 0.63397 0.63397 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.50000 0.00000 1.00000
  Te2 Te 0.00000 0.00000 0.50000 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  O1 O 0.32842 0.93062 0.32842 1.00000
  O2 O 0.92844 0.31834 0.92844 1.00000
  O3 O 0.32842 0.32842 0.93062 1.00000
  O4 O 0.92844 0.92844 0.31834 1.00000
  O5 O 0.31834 0.92844 0.92844 1.00000
  O6 O 0.93062 0.32842 0.32842 1.00000
  O7 O 0.67158 0.06938 0.67158 1.00000
  O8 O 0.07156 0.68166 0.07156 1.00000
  O9 O 0.67158 0.67158 0.06938 1.00000
  O10 O 0.07156 0.07156 0.68166 1.00000
  O11 O 0.68166 0.07156 0.07156 1.00000
  O12 O 0.06938 0.67158 0.67158 1.00000

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