Cs12BiO4

Alexandria ALEX

Alex-ID: agm006007971 · 空间群: Im-3 (#204)

Alexandria Database API

基础信息

化学式

Cs12BiO4

Alex-ID

agm006007971

元素数

位点数

空间群

Im-3 (#204)

晶系

cubic

体积

806.26

Å³

晶胞参数 a

10.1555

晶胞参数 b

10.1555

晶胞参数 c

10.1555

α 角

109.51

β 角

109.43

γ 角

109.48

组成

元素组成（原子分数）

组成信息

化学式

Cs12BiO4

12.00 · 70.6%

1.00 · 5.9%

4.00 · 23.5%

能量与稳定性

凸包上方能量

0.0902

eV/atom

形成能

-0.8637

eV/atom

校正后总能量

-48.6732

原始总能量

-45.8640

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

3.1242

总磁矩

-0.0030

μB

其他信息

原型 ID

AB4C12_76_spg229

分解产物

Cs3O Cs3Bi Cs3BiO3

计算时间

2023-08-08 13:09:25.690322

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: agm006007971).

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 agm006007971
data_agm006007971
_cell_length_a     10.15546
_cell_length_b     10.15547
_cell_length_c     10.15547
_cell_angle_alpha  109.50751
_cell_angle_beta   109.42598
_cell_angle_gamma  109.48018
_cell_volume       806.26425
_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
  Cs1 Cs 0.28001 0.69675 0.97676 1.00000
  Cs2 Cs 0.08470 0.78138 0.30332 1.00000
  Cs3 Cs 0.47805 0.78138 0.69668 1.00000
  Cs4 Cs 0.19634 0.97622 0.77988 1.00000
  Cs5 Cs 0.80366 0.58354 0.77988 1.00000
  Cs6 Cs 0.28001 0.30325 0.58326 1.00000
  Cs7 Cs 0.71999 0.69675 0.41674 1.00000
  Cs8 Cs 0.80366 0.02378 0.22012 1.00000
  Cs9 Cs 0.19634 0.41646 0.22012 1.00000
  Cs10 Cs 0.52195 0.21862 0.30332 1.00000
  Cs11 Cs 0.91530 0.21862 0.69668 1.00000
  Cs12 Cs 0.71999 0.30325 0.02324 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  O1 O 0.50000 0.00000 0.00000 1.00000
  O2 O 0.00000 0.50000 0.00000 1.00000
  O3 O 0.00000 0.00000 0.50000 1.00000
  O4 O 0.50000 0.50000 0.50000 1.00000

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