Yb(Bi3O5)4

Alexandria ALEX

Alex-ID: agm003242011 · 空间群: I23 (#197)

Alexandria Database API

基础信息

化学式

Yb(Bi3O5)4

Alex-ID

agm003242011

元素数

位点数

空间群

I23 (#197)

晶系

cubic

体积

548.06

Å³

晶胞参数 a

8.9293

晶胞参数 b

8.9293

晶胞参数 c

8.9293

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Yb(Bi3O5)4

1.00 · 3.0%

12.00 · 36.4%

20.00 · 60.6%

能量与稳定性

凸包上方能量

0.0574

eV/atom

形成能

-1.6958

eV/atom

校正后总能量

-203.2223

原始总能量

-189.1765

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

32.1217

总磁矩

1.4554

μB

其他信息

原型 ID

AB12C20_0_spg197

分解产物

Bi4O7 Yb2O3 Bi2O3

计算时间

2021-12-26 02:42:54.564010

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: agm003242011).

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 agm003242011
data_agm003242011
_cell_length_a     8.92929
_cell_length_b     8.92929
_cell_length_c     8.92929
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       548.06113
_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
  Yb1 Yb 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.85705 0.17814 0.68646 1.00000
  Bi2 Bi 0.32109 0.14295 0.82941 1.00000
  Bi3 Bi 0.67891 0.50832 0.82186 1.00000
  Bi4 Bi 0.82186 0.67891 0.50832 1.00000
  Bi5 Bi 0.82941 0.32109 0.14295 1.00000
  Bi6 Bi 0.49168 0.17059 0.31354 1.00000
  Bi7 Bi 0.50832 0.82186 0.67891 1.00000
  Bi8 Bi 0.17059 0.31354 0.49168 1.00000
  Bi9 Bi 0.17814 0.68646 0.85705 1.00000
  Bi10 Bi 0.68646 0.85705 0.17814 1.00000
  Bi11 Bi 0.31354 0.49168 0.17059 1.00000
  Bi12 Bi 0.14295 0.82941 0.32109 1.00000
  O1 O 0.00000 0.33860 0.00000 1.00000
  O2 O 0.62075 0.24331 0.88662 1.00000
  O3 O 0.00000 0.74957 0.00000 1.00000
  O4 O 0.75669 0.37744 0.64331 1.00000
  O5 O 0.73414 0.11338 0.35669 1.00000
  O6 O 0.74957 0.00000 0.00000 1.00000
  O7 O 0.00000 0.00000 0.74957 1.00000
  O8 O 0.37925 0.26586 0.62256 1.00000
  O9 O 0.66140 0.66140 0.66140 1.00000
  O10 O 0.37744 0.64331 0.75669 1.00000
  O11 O 0.11338 0.35669 0.73414 1.00000
  O12 O 0.88662 0.62075 0.24331 1.00000
  O13 O 0.62256 0.37925 0.26586 1.00000
  O14 O 0.33860 0.00000 0.00000 1.00000
  O15 O 0.00000 0.00000 0.33860 1.00000
  O16 O 0.64331 0.75669 0.37744 1.00000
  O17 O 0.25043 0.25043 0.25043 1.00000
  O18 O 0.26586 0.62256 0.37925 1.00000
  O19 O 0.24331 0.88662 0.62075 1.00000
  O20 O 0.35669 0.73414 0.11338 1.00000

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