K2GeO3

Alexandria ALEX

Alex-ID: agm071264040 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

K2GeO3

Alex-ID

agm071264040

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

862.56

Å³

晶胞参数 a

9.5191

晶胞参数 b

9.5191

晶胞参数 c

9.5191

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K2GeO3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.2660

eV/atom

形成能

-1.8523

eV/atom

校正后总能量

-131.2417

原始总能量

-122.8142

电子结构

间接带隙

2.6264

直接带隙

2.6350

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_6000_spg212

分解产物

K2GeO3

计算时间

2024-08-07 04:35:12.359319

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: agm071264040).

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 agm071264040
data_agm071264040
_cell_length_a     9.51911
_cell_length_b     9.51911
_cell_length_c     9.51911
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       862.55857
_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 0.73498 0.73498 0.73498 1.00000
  K2 K 0.76502 0.26502 0.23498 1.00000
  K3 K 0.26502 0.23498 0.76502 1.00000
  K4 K 0.23498 0.76502 0.26502 1.00000
  K5 K 0.98498 0.48498 0.01502 1.00000
  K6 K 0.51502 0.51502 0.51502 1.00000
  K7 K 0.48498 0.01502 0.98498 1.00000
  K8 K 0.01502 0.98498 0.48498 1.00000
  Ge1 Ge 0.12500 0.12500 0.12500 1.00000
  Ge2 Ge 0.37500 0.87500 0.62500 1.00000
  Ge3 Ge 0.87500 0.62500 0.37500 1.00000
  Ge4 Ge 0.62500 0.37500 0.87500 1.00000
  O1 O 0.62500 0.24764 0.00236 1.00000
  O2 O 0.87500 0.75236 0.50236 1.00000
  O3 O 0.37500 0.74764 0.49764 1.00000
  O4 O 0.12500 0.25236 0.99764 1.00000
  O5 O 0.00236 0.62500 0.24764 1.00000
  O6 O 0.50236 0.87500 0.75236 1.00000
  O7 O 0.49764 0.37500 0.74764 1.00000
  O8 O 0.99764 0.12500 0.25236 1.00000
  O9 O 0.24764 0.00236 0.62500 1.00000
  O10 O 0.75236 0.50236 0.87500 1.00000
  O11 O 0.74764 0.49764 0.37500 1.00000
  O12 O 0.25236 0.99764 0.12500 1.00000

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