Bi2B2O7

Alexandria ALEX

Alex-ID: agm005285644 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Bi2B2O7

Alex-ID

agm005285644

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

268.23

Å³

晶胞参数 a

5.4443

晶胞参数 b

6.6080

晶胞参数 c

8.0113

α 角

108.62

β 角

86.84

γ 角

100.87

组成

元素组成（原子分数）

组成信息

化学式

Bi2B2O7

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0752

eV/atom

形成能

-2.0392

eV/atom

校正后总能量

-156.5102

原始总能量

-146.6782

电子结构

间接带隙

0.0000

直接带隙

0.0044

费米能级态密度

6.0586

总磁矩

0.9824

μB

其他信息

原型 ID

A2B2C7_161_spg2

分解产物

Bi3B5O12 BiBO3 BiO4

计算时间

2023-05-08 19:57:02.005584

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: agm005285644).

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 agm005285644
data_agm005285644
_cell_length_a     5.44429
_cell_length_b     6.60800
_cell_length_c     8.01131
_cell_angle_alpha  108.61679
_cell_angle_beta   86.83949
_cell_angle_gamma  100.86599
_cell_volume       268.23195
_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
  Bi1 Bi 0.81703 0.59441 0.85761 1.00000
  Bi2 Bi 0.27480 0.19082 0.60472 1.00000
  Bi3 Bi 0.72520 0.80918 0.39528 1.00000
  Bi4 Bi 0.18297 0.40559 0.14239 1.00000
  B1 B 0.64867 0.15431 0.83465 1.00000
  B2 B 0.20313 0.67341 0.57943 1.00000
  B3 B 0.79687 0.32659 0.42057 1.00000
  B4 B 0.35133 0.84569 0.16535 1.00000
  O1 O 0.47587 0.30732 0.87910 1.00000
  O2 O 0.90677 0.27769 0.86707 1.00000
  O3 O 0.38157 0.98501 0.03117 1.00000
  O4 O 0.05416 0.83070 0.60929 1.00000
  O5 O 0.19402 0.56740 0.70428 1.00000
  O6 O 0.66314 0.39797 0.57502 1.00000
  O7 O 0.58040 0.99856 0.66521 1.00000
  O8 O 0.41960 0.00144 0.33479 1.00000
  O9 O 0.33686 0.60203 0.42498 1.00000
  O10 O 0.80598 0.43260 0.29572 1.00000
  O11 O 0.94584 0.16930 0.39071 1.00000
  O12 O 0.61843 0.01499 0.96883 1.00000
  O13 O 0.09323 0.72231 0.13293 1.00000
  O14 O 0.52413 0.69268 0.12090 1.00000

获取直接链接