CuBi6(SeO8)2

Alexandria ALEX

Alex-ID: agm008917448 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

CuBi6(SeO8)2

Alex-ID

agm008917448

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

389.23

Å³

晶胞参数 a

8.5243

晶胞参数 b

8.5243

晶胞参数 c

11.5200

α 角

50.41

β 角

129.59

γ 角

140.85

组成

元素组成（原子分数）

组成信息

化学式

CuBi6(SeO8)2

1.00 · 4.0%

6.00 · 24.0%

2.00 · 8.0%

16.00 · 64.0%

能量与稳定性

凸包上方能量

0.0205

eV/atom

形成能

-1.4820

eV/atom

校正后总能量

-150.8073

原始总能量

-139.5707

电子结构

间接带隙

0.3903

直接带隙

0.4756

费米能级态密度

0.1822

总磁矩

1.0189

μB

其他信息

原型 ID

AB2C6D16_1_spg5

分解产物

Bi6Se2O15 CuO

计算时间

2024-12-28 14:39:27

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: agm008917448).

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 agm008917448
data_agm008917448
_cell_length_a     8.52430
_cell_length_b     8.52430
_cell_length_c     11.51996
_cell_angle_alpha  50.40671
_cell_angle_beta   129.59329
_cell_angle_gamma  140.85103
_cell_volume       389.23330
_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
  Cu1 Cu 0.17663 0.17663 0.50000 1.00000
  Bi1 Bi 0.46193 0.76752 0.84825 1.00000
  Bi2 Bi 0.76752 0.46193 0.15175 1.00000
  Bi3 Bi 0.09403 0.13705 0.80968 1.00000
  Bi4 Bi 0.13705 0.09403 0.19032 1.00000
  Bi5 Bi 0.70686 0.38435 0.49030 1.00000
  Bi6 Bi 0.38435 0.70686 0.50970 1.00000
  Se1 Se 0.83878 0.52735 0.78905 1.00000
  Se2 Se 0.52735 0.83878 0.21095 1.00000
  O1 O 0.36868 0.36868 0.00000 1.00000
  O2 O 0.85136 0.85136 0.00000 1.00000
  O3 O 0.04074 0.78369 0.67557 1.00000
  O4 O 0.78369 0.04074 0.32443 1.00000
  O5 O 0.58258 0.29586 0.69330 1.00000
  O6 O 0.29586 0.58258 0.30670 1.00000
  O7 O 0.99378 0.41765 0.96172 1.00000
  O8 O 0.41765 0.99378 0.03828 1.00000
  O9 O 0.73128 0.61148 0.80723 1.00000
  O10 O 0.61148 0.73128 0.19277 1.00000
  O11 O 0.12585 0.28318 0.56754 1.00000
  O12 O 0.28318 0.12585 0.43246 1.00000
  O13 O 0.21545 0.54523 0.68278 1.00000
  O14 O 0.54523 0.21545 0.31722 1.00000
  O15 O 0.70236 0.04712 0.67695 1.00000
  O16 O 0.04712 0.70236 0.32305 1.00000

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