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B2O3

Alexandria ALEX

Alex-ID: agm075993240 · 空间群: P-1 (#2)

基础信息

化学式
B2O3
Alex-ID
agm075993240
元素数
2
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
281.65
ų
晶胞参数 a
6.2357
Å
晶胞参数 b
8.6056
Å
晶胞参数 c
6.1393
Å
α 角
103.80
°
β 角
88.75
°
γ 角
117.74
°

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
0.0660
eV/atom
形成能
-2.7368
eV/atom
校正后总能量
-167.6545
eV
原始总能量
-159.2270
eV

电子结构

间接带隙
5.1262
eV
直接带隙
5.1300
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_4468_spg2

分解产物

B2O3

计算时间

2025-01-19 15:10:28

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: agm075993240).

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 agm075993240
data_agm075993240
_cell_length_a     6.23572
_cell_length_b     8.60564
_cell_length_c     6.13933
_cell_angle_alpha  103.79680
_cell_angle_beta   88.74597
_cell_angle_gamma  117.73909
_cell_volume       281.65032
_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 0.94407 0.71112 0.51282 1.00000
  B2 B 0.74351 0.23974 0.17971 1.00000
  B3 B 0.32261 0.23662 0.18085 1.00000
  B4 B 0.91620 0.70014 0.09049 1.00000
  B5 B 0.25649 0.76026 0.82029 1.00000
  B6 B 0.05593 0.28888 0.48718 1.00000
  B7 B 0.67739 0.76338 0.81915 1.00000
  B8 B 0.08380 0.29986 0.90951 1.00000
  O1 O 0.88385 0.64215 0.28430 1.00000
  O2 O 0.50038 0.18602 0.16192 1.00000
  O3 O 0.49962 0.81398 0.83808 1.00000
  O4 O 0.11615 0.35785 0.71570 1.00000
  O5 O 0.19906 0.22237 0.36868 1.00000
  O6 O 0.85824 0.24534 0.98661 1.00000
  O7 O 0.14176 0.75466 0.01339 1.00000
  O8 O 0.80094 0.77763 0.63132 1.00000
  O9 O 0.85765 0.28653 0.39283 1.00000
  O10 O 0.72373 0.70364 0.99293 1.00000
  O11 O 0.27627 0.29636 0.00707 1.00000
  O12 O 0.14235 0.71347 0.60717 1.00000
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