导航

HEAS Data Platform · 材料科学计算数据库

Cs3BiO3

Alexandria ALEX

Alex-ID: agm077939772 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Cs3BiO3
Alex-ID
agm077939772
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
414.14
ų
晶胞参数 a
7.3221
Å
晶胞参数 b
7.3221
Å
晶胞参数 c
8.2519
Å
α 角
83.49
°
β 角
96.51
°
γ 角
72.51
°

组成

元素组成（原子分数）
组成信息
化学式
Cs3BiO3
Cs
6.00 · 42.9%
Bi
2.00 · 14.3%
O
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0333
eV/atom
形成能
-1.5984
eV/atom
校正后总能量
-65.0270
eV
原始总能量
-60.8133
eV

电子结构

间接带隙
2.1143
eV
直接带隙
2.1143
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_343_spg12

分解产物

Cs3BiO3

计算时间

2025-01-09 20:27:40

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: agm077939772).

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 agm077939772
data_agm077939772
_cell_length_a     7.32213
_cell_length_b     7.32213
_cell_length_c     8.25186
_cell_angle_alpha  83.48791
_cell_angle_beta   96.51209
_cell_angle_gamma  72.51381
_cell_volume       414.13655
_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 0.19453 0.19453 0.50000 1.00000
  Cs2 Cs 0.80547 0.80547 0.50000 1.00000
  Cs3 Cs 0.20154 0.20154 0.00000 1.00000
  Cs4 Cs 0.79846 0.79846 0.00000 1.00000
  Cs5 Cs 0.69192 0.30808 0.64399 1.00000
  Cs6 Cs 0.30808 0.69192 0.35601 1.00000
  Bi1 Bi 0.29350 0.70650 0.82999 1.00000
  Bi2 Bi 0.70650 0.29350 0.17001 1.00000
  O1 O 0.50901 0.21966 0.30840 1.00000
  O2 O 0.49099 0.78034 0.69160 1.00000
  O3 O 0.21966 0.50901 0.69160 1.00000
  O4 O 0.78034 0.49099 0.30840 1.00000
  O5 O 0.95485 0.04515 0.23311 1.00000
  O6 O 0.04515 0.95485 0.76689 1.00000
获取直接链接