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BO3

Alexandria ALEX

Alex-ID: agm005238149 · 空间群: P-1 (#2)

基础信息

化学式
BO3
Alex-ID
agm005238149
元素数
2
位点数
16
空间群
P-1 (#2)
晶系
triclinic
体积
211.03
ų
晶胞参数 a
6.2270
Å
晶胞参数 b
6.3669
Å
晶胞参数 c
5.5927
Å
α 角
77.40
°
β 角
87.01
°
γ 角
77.22
°

组成

元素组成(原子分数)
组成信息
化学式
BO3
B
4.00 · 25.0%
O
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.7807
eV/atom
形成能
-0.9711
eV/atom
校正后总能量
-101.7458
eV
原始总能量
-93.3183
eV

电子结构

间接带隙
0.0133
eV
直接带隙
0.0133
eV
费米能级态密度
0.5283
总磁矩
12.0020
μB

其他信息

原型 ID

AB3_1883_spg2

分解产物

B2O3 O2

计算时间

2023-05-07 03:24:42.626452

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: agm005238149).

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 agm005238149
data_agm005238149
_cell_length_a     6.22696
_cell_length_b     6.36694
_cell_length_c     5.59266
_cell_angle_alpha  77.40053
_cell_angle_beta   87.00728
_cell_angle_gamma  77.21957
_cell_volume       211.02784
_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 0.17366 0.10072 0.36346 1.00000
  B2 B 0.82634 0.89928 0.63654 1.00000
  B3 B 0.69190 0.30243 0.03972 1.00000
  B4 B 0.30810 0.69757 0.96028 1.00000
  O1 O 0.90021 0.79538 0.44443 1.00000
  O2 O 0.09979 0.20462 0.55557 1.00000
  O3 O 0.68687 0.42758 0.21567 1.00000
  O4 O 0.31313 0.57242 0.78433 1.00000
  O5 O 0.75625 0.12823 0.58028 1.00000
  O6 O 0.24375 0.87177 0.41972 1.00000
  O7 O 0.71122 0.08097 0.10343 1.00000
  O8 O 0.28878 0.91903 0.89657 1.00000
  O9 O 0.17191 0.21766 0.13191 1.00000
  O10 O 0.82809 0.78234 0.86809 1.00000
  O11 O 0.67218 0.41927 0.79865 1.00000
  O12 O 0.32782 0.58073 0.20135 1.00000
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