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BiOF

Alexandria ALEX

Alex-ID: agm003211366 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
BiOF
Alex-ID
agm003211366
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
188.45
ų
晶胞参数 a
5.5763
Å
晶胞参数 b
5.4865
Å
晶胞参数 c
6.1689
Å
α 角
86.87
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
BiOF
Bi
4.00 · 33.3%
O
4.00 · 33.3%
F
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0032
eV/atom
形成能
-2.2256
eV/atom
校正后总能量
-67.7465
eV
原始总能量
-64.9373
eV

电子结构

间接带隙
2.8771
eV
直接带隙
2.8771
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_78_spg57

分解产物

BiOF

计算时间

2021-12-04 12:14:52.809890

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: agm003211366).

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 agm003211366
data_agm003211366
_cell_length_a     5.57630
_cell_length_b     5.48651
_cell_length_c     6.16886
_cell_angle_alpha  86.87233
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       188.45162
_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 0.52408 0.27358 0.29527 1.00000
  Bi2 Bi 0.97592 0.77358 0.29527 1.00000
  Bi3 Bi 0.02408 0.22642 0.70473 1.00000
  Bi4 Bi 0.47592 0.72642 0.70473 1.00000
  O1 O 0.25209 0.00328 0.48749 1.00000
  O2 O 0.24791 0.50328 0.48749 1.00000
  O3 O 0.75209 0.49672 0.51251 1.00000
  O4 O 0.74791 0.99672 0.51251 1.00000
  F1 F 0.92029 0.21640 0.12888 1.00000
  F2 F 0.57971 0.71640 0.12888 1.00000
  F3 F 0.42029 0.28360 0.87112 1.00000
  F4 F 0.07971 0.78360 0.87112 1.00000
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