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Li2Ge(BiO3)2

Alexandria ALEX

Alex-ID: agm004569736 · 空间群: R-3m (#166)

基础信息

化学式
Li2Ge(BiO3)2
Alex-ID
agm004569736
元素数
4
位点数
11
空间群
R-3m (#166)
晶系
trigonal
体积
142.55
ų
晶胞参数 a
5.8052
Å
晶胞参数 b
5.8052
Å
晶胞参数 c
5.9235
Å
α 角
60.66
°
β 角
60.66
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li2Ge(BiO3)2
Li
2.00 · 18.2%
Ge
1.00 · 9.1%
Bi
2.00 · 18.2%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.1982
eV/atom
形成能
-1.8169
eV/atom
校正后总能量
-65.9423
eV
原始总能量
-61.7286
eV

电子结构

间接带隙
2.4003
eV
直接带隙
2.8009
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D6_240_spg166

分解产物

Li2GeO3 Bi2O3

计算时间

2022-06-24 01:58:18.649691

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: agm004569736).

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 agm004569736
data_agm004569736
_cell_length_a     5.80521
_cell_length_b     5.80521
_cell_length_c     5.92353
_cell_angle_alpha  60.65859
_cell_angle_beta   60.65859
_cell_angle_gamma  60.00000
_cell_volume       142.54569
_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
  Li1 Li 0.41221 0.41221 0.76336 1.00000
  Li2 Li 0.58779 0.58779 0.23664 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.80226 0.80226 0.59323 1.00000
  Bi2 Bi 0.19774 0.19774 0.40677 1.00000
  O1 O 0.76675 0.76675 0.25611 1.00000
  O2 O 0.21039 0.76675 0.25611 1.00000
  O3 O 0.76675 0.21039 0.25611 1.00000
  O4 O 0.23325 0.78961 0.74389 1.00000
  O5 O 0.78961 0.23325 0.74389 1.00000
  O6 O 0.23325 0.23325 0.74389 1.00000
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