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B2O3

Alexandria ALEX

Alex-ID: agm077524906 · 空间群: P1 (#1)

基础信息

化学式
B2O3
Alex-ID
agm077524906
元素数
2
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
327.16
ų
晶胞参数 a
6.4938
Å
晶胞参数 b
8.7834
Å
晶胞参数 c
7.6946
Å
α 角
118.10
°
β 角
110.87
°
γ 角
100.60
°

组成

元素组成(原子分数)
组成信息
化学式
B2O3
B
8.00 · 40.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0707
eV/atom
形成能
-2.7321
eV/atom
校正后总能量
-167.5602
eV
原始总能量
-159.1327
eV

电子结构

间接带隙
5.8156
eV
直接带隙
5.9078
eV
费米能级态密度
0.0000
总磁矩
0.0779
μB

其他信息

原型 ID

A2B3_4471_spg1

分解产物

B2O3

计算时间

2025-01-19 14:41:05

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: agm077524906).

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 agm077524906
data_agm077524906
_cell_length_a     6.49378
_cell_length_b     8.78339
_cell_length_c     7.69456
_cell_angle_alpha  118.10306
_cell_angle_beta   110.86651
_cell_angle_gamma  100.59739
_cell_volume       327.16127
_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
  B1 B 0.03262 0.16602 0.14484 1.00000
  B2 B 0.20084 0.68086 0.49523 1.00000
  B3 B 0.89395 0.39885 0.39564 1.00000
  B4 B 0.44578 0.67614 0.98097 1.00000
  B5 B 0.36920 0.59131 0.22971 1.00000
  B6 B 0.31705 0.41973 0.57492 1.00000
  B7 B 0.47031 0.35184 0.30398 1.00000
  B8 B 0.59014 0.90633 0.88748 1.00000
  O1 O 0.32219 0.49416 0.77689 1.00000
  O2 O 0.49990 0.44408 0.53816 1.00000
  O3 O 0.48674 0.48188 0.23787 1.00000
  O4 O 0.39666 0.84747 0.68539 1.00000
  O5 O 0.23404 0.18117 0.13471 1.00000
  O6 O 0.66718 0.28953 0.31123 1.00000
  O7 O 0.80329 0.04838 0.96751 1.00000
  O8 O 0.01099 0.59120 0.50707 1.00000
  O9 O 0.06249 0.30138 0.37312 1.00000
  O10 O 0.42010 0.70463 0.15965 1.00000
  O11 O 0.18911 0.59470 0.28925 1.00000
  O12 O 0.58741 0.83033 0.00639 1.00000
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