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BiI2F

Alexandria ALEX

Alex-ID: agm005697762 · 空间群: Pnna (#52)

基础信息

化学式
BiI2F
Alex-ID
agm005697762
元素数
3
位点数
16
空间群
Pnna (#52)
晶系
orthorhombic
体积
611.39
ų
晶胞参数 a
6.7762
Å
晶胞参数 b
7.7632
Å
晶胞参数 c
11.6222
Å
α 角
90.00
°
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
BiI2F
Bi
4.00 · 25.0%
I
8.00 · 50.0%
F
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0970
eV/atom
形成能
-1.1457
eV/atom
校正后总能量
-51.9381
eV
原始总能量
-51.9381
eV

电子结构

间接带隙
1.9910
eV
直接带隙
2.0764
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_1347_spg52

分解产物

BiI3 BiF3

计算时间

2023-07-12 01:31:55.467090

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: agm005697762).

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 agm005697762
data_agm005697762
_cell_length_a     6.77623
_cell_length_b     7.76320
_cell_length_c     11.62220
_cell_angle_alpha  89.99879
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       611.38912
_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 0.00003 0.25000 0.61458 1.00000
  Bi2 Bi 0.99997 0.75000 0.38542 1.00000
  Bi3 Bi 0.50003 0.25000 0.88542 1.00000
  Bi4 Bi 0.49997 0.75000 0.11458 1.00000
  I1 I 0.74779 0.91112 0.92163 1.00000
  I2 I 0.25221 0.08888 0.07837 1.00000
  I3 I 0.24779 0.58888 0.57837 1.00000
  I4 I 0.75221 0.41112 0.42163 1.00000
  I5 I 0.74779 0.41113 0.07839 1.00000
  I6 I 0.25221 0.58887 0.92161 1.00000
  I7 I 0.24779 0.08887 0.42161 1.00000
  I8 I 0.75221 0.91113 0.57839 1.00000
  F1 F 0.24995 0.69379 0.24999 1.00000
  F2 F 0.75005 0.30621 0.75001 1.00000
  F3 F 0.74995 0.80621 0.25001 1.00000
  F4 F 0.25005 0.19379 0.74999 1.00000
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