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K2Ge2BiO6

Alexandria ALEX

Alex-ID: agm004569780 · 空间群: C2/m (#12)

基础信息

化学式
K2Ge2BiO6
Alex-ID
agm004569780
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
189.81
ų
晶胞参数 a
6.0887
Å
晶胞参数 b
6.0128
Å
晶胞参数 c
6.9784
Å
α 角
115.96
°
β 角
90.00
°
γ 角
120.42
°

组成

元素组成(原子分数)
组成信息
化学式
K2Ge2BiO6
K
2.00 · 18.2%
Ge
2.00 · 18.2%
Bi
1.00 · 9.1%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.1526
eV/atom
形成能
-1.8652
eV/atom
校正后总能量
-65.5863
eV
原始总能量
-61.3726
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.8348
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D6_0_spg12

分解产物

Ge3(BiO3)4 K2Ge2O5 K2GeO3 Bi

计算时间

2022-06-24 14:30:59.694298

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: agm004569780).

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 agm004569780
data_agm004569780
_cell_length_a     6.08865
_cell_length_b     6.01281
_cell_length_c     6.97840
_cell_angle_alpha  115.96391
_cell_angle_beta   90.00000
_cell_angle_gamma  120.41813
_cell_volume       189.80902
_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 0.70524 0.41048 0.17316 1.00000
  K2 K 0.29476 0.58952 0.82684 1.00000
  Ge1 Ge 0.95085 0.90169 0.78816 1.00000
  Ge2 Ge 0.04915 0.09831 0.21184 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  O1 O 0.75573 0.51146 0.62904 1.00000
  O2 O 0.20464 0.92265 0.22782 1.00000
  O3 O 0.28199 0.07735 0.77218 1.00000
  O4 O 0.79536 0.07735 0.77218 1.00000
  O5 O 0.71801 0.92265 0.22782 1.00000
  O6 O 0.24427 0.48854 0.37096 1.00000
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