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B2O3

Alexandria ALEX

Alex-ID: agm077380947 · 空间群: P1 (#1)

基础信息

化学式
B2O3
Alex-ID
agm077380947
元素数
2
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
351.30
ų
晶胞参数 a
4.9471
Å
晶胞参数 b
7.3341
Å
晶胞参数 c
9.7229
Å
α 角
91.46
°
β 角
93.84
°
γ 角
93.14
°

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
-167.5591
eV
原始总能量
-159.1317
eV

电子结构

间接带隙
6.1317
eV
直接带隙
6.2128
eV
费米能级态密度
0.0000
总磁矩
0.1419
μB

其他信息

原型 ID

A2B3_4465_spg1

分解产物

B2O3

计算时间

2025-01-19 14:31:06

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: agm077380947).

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 agm077380947
data_agm077380947
_cell_length_a     4.94714
_cell_length_b     7.33408
_cell_length_c     9.72288
_cell_angle_alpha  91.46299
_cell_angle_beta   93.83516
_cell_angle_gamma  93.14170
_cell_volume       351.30254
_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 0.63741 0.24971 0.93754 1.00000
  B2 B 0.55485 0.27635 0.35006 1.00000
  B3 B 0.33363 0.65238 0.95333 1.00000
  B4 B 0.04873 0.09813 0.68136 1.00000
  B5 B 0.76251 0.14189 0.46810 1.00000
  B6 B 0.04433 0.39613 0.83163 1.00000
  B7 B 0.42365 0.41659 0.12962 1.00000
  B8 B 0.38774 0.96427 0.84646 1.00000
  O1 O 0.22031 0.54819 0.84300 1.00000
  O2 O 0.16352 0.96160 0.75582 1.00000
  O3 O 0.84995 0.37716 0.92670 1.00000
  O4 O 0.52972 0.24111 0.49169 1.00000
  O5 O 0.77860 0.16884 0.32491 1.00000
  O6 O 0.37297 0.58628 0.08452 1.00000
  O7 O 0.58674 0.10595 0.84628 1.00000
  O8 O 0.43015 0.82852 0.93727 1.00000
  O9 O 0.92277 0.04802 0.55393 1.00000
  O10 O 0.41715 0.39071 0.27016 1.00000
  O11 O 0.06431 0.27730 0.72362 1.00000
  O12 O 0.47096 0.27087 0.04399 1.00000
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