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BiF3

Alexandria ALEX

Alex-ID: agm085291908 · 空间群: C2/m (#12)

基础信息

化学式
BiF3
Alex-ID
agm085291908
元素数
2
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
136.65
ų
晶胞参数 a
6.2665
Å
晶胞参数 b
6.2665
Å
晶胞参数 c
5.9608
Å
α 角
71.32
°
β 角
108.68
°
γ 角
141.64
°

组成

元素组成(原子分数)
组成信息
化学式
BiF3
Bi
2.00 · 25.0%
F
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0627
eV/atom
形成能
-2.7389
eV/atom
校正后总能量
-38.1965
eV
原始总能量
-38.1965
eV

电子结构

间接带隙
4.5281
eV
直接带隙
4.9806
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_902_spg1

分解产物

BiF3

计算时间

2025-03-01 01:40:01

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: agm085291908).

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 agm085291908
data_agm085291908
_cell_length_a     6.26647
_cell_length_b     6.26647
_cell_length_c     5.96082
_cell_angle_alpha  71.31891
_cell_angle_beta   108.68109
_cell_angle_gamma  141.64182
_cell_volume       136.65210
_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 0.33645 0.66355 0.80777 1.00000
  Bi2 Bi 0.66355 0.33645 0.19223 1.00000
  F1 F 0.18621 0.81379 0.00809 1.00000
  F2 F 0.81379 0.18621 0.99191 1.00000
  F3 F 0.47305 0.52695 0.19158 1.00000
  F4 F 0.83129 0.16871 0.57311 1.00000
  F5 F 0.52695 0.47305 0.80842 1.00000
  F6 F 0.16871 0.83129 0.42689 1.00000
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