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BiOF3

Alexandria ALEX

Alex-ID: agm005754413 · 空间群: P2_1/c (#14)

基础信息

化学式
BiOF3
Alex-ID
agm005754413
元素数
3
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
424.77
ų
晶胞参数 a
7.4141
Å
晶胞参数 b
7.7485
Å
晶胞参数 c
7.8096
Å
α 角
108.78
°
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
BiOF3
Bi
4.00 · 20.0%
O
4.00 · 20.0%
F
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.3115
eV/atom
校正后总能量
-98.6330
eV
原始总能量
-95.8239
eV

电子结构

间接带隙
2.1454
eV
直接带隙
2.1469
eV
费米能级态密度
0.0000
总磁矩
4.0000
μB

其他信息

原型 ID

ABC3_8603_spg14

分解产物

BiOF3

计算时间

2023-07-05 13:19:17.699138

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: agm005754413).

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 agm005754413
data_agm005754413
_cell_length_a     7.41413
_cell_length_b     7.74854
_cell_length_c     7.80960
_cell_angle_alpha  108.77818
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       424.77025
_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 0.74995 0.53579 0.47080 1.00000
  Bi2 Bi 0.25005 0.46421 0.52920 1.00000
  Bi3 Bi 0.24995 0.96421 0.02920 1.00000
  Bi4 Bi 0.75005 0.03579 0.97080 1.00000
  O1 O 0.91892 0.48933 0.00966 1.00000
  O2 O 0.08108 0.51067 0.99034 1.00000
  O3 O 0.41892 0.01067 0.49034 1.00000
  O4 O 0.58108 0.98933 0.50966 1.00000
  F1 F 0.74109 0.27237 0.23526 1.00000
  F2 F 0.25891 0.72763 0.76474 1.00000
  F3 F 0.24109 0.22763 0.26474 1.00000
  F4 F 0.75891 0.77237 0.73526 1.00000
  F5 F 0.43916 0.58858 0.39232 1.00000
  F6 F 0.56084 0.41142 0.60768 1.00000
  F7 F 0.93916 0.91142 0.10768 1.00000
  F8 F 0.06084 0.08858 0.89232 1.00000
  F9 F 0.06123 0.60460 0.40797 1.00000
  F10 F 0.93877 0.39540 0.59203 1.00000
  F11 F 0.56123 0.89540 0.09203 1.00000
  F12 F 0.43877 0.10460 0.90797 1.00000
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