Li2BiO3

Alexandria ALEX

Alex-ID: agm005690366 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Li2BiO3

Alex-ID

agm005690366

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

147.76

Å³

晶胞参数 a

3.3772

晶胞参数 b

6.4127

晶胞参数 c

7.6660

α 角

111.85

β 角

90.00

γ 角

105.27

组成

元素组成（原子分数）

组成信息

化学式

Li2BiO3

4.00 · 33.3%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0865

eV/atom

形成能

-1.7851

eV/atom

校正后总能量

-66.5882

原始总能量

-62.3744

电子结构

间接带隙

0.5107

直接带隙

0.9040

费米能级态密度

-0.0827

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_185_spg12

分解产物

LiBiO2 Li3BiO4

计算时间

2023-08-22 07:46:58.304014

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: agm005690366).

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 agm005690366
data_agm005690366
_cell_length_a     3.37722
_cell_length_b     6.41272
_cell_length_c     7.66597
_cell_angle_alpha  111.85205
_cell_angle_beta   89.99993
_cell_angle_gamma  105.26733
_cell_volume       147.76230
_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 0.18579 0.37159 0.38128 1.00000
  Li2 Li 0.81421 0.62841 0.61872 1.00000
  Li3 Li 0.27146 0.54291 0.14202 1.00000
  Li4 Li 0.72854 0.45709 0.85798 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  Bi2 Bi 0.00000 0.00000 0.50000 1.00000
  O1 O 0.01796 0.03592 0.19913 1.00000
  O2 O 0.98204 0.96408 0.80087 1.00000
  O3 O 0.67928 0.35855 0.08120 1.00000
  O4 O 0.32072 0.64145 0.91880 1.00000
  O5 O 0.35206 0.70412 0.44102 1.00000
  O6 O 0.64794 0.29588 0.55898 1.00000

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