BiI(O2F)2

Alexandria ALEX

Alex-ID: agm004868366 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式

BiI(O2F)2

Alex-ID

agm004868366

元素数

位点数

空间群

Imma (#74)

晶系

orthorhombic

体积

243.34

Å³

晶胞参数 a

7.1138

晶胞参数 b

7.1138

晶胞参数 c

7.9903

α 角

124.16

β 角

124.16

γ 角

90.63

组成

元素组成（原子分数）

组成信息

化学式

BiI(O2F)2

2.00 · 12.5%

8.00 · 50.0%

4.00 · 25.0%

能量与稳定性

凸包上方能量

0.8114

eV/atom

形成能

-0.7217

eV/atom

校正后总能量

-67.7572

原始总能量

-62.1388

电子结构

间接带隙

0.0000

直接带隙

0.0018

费米能级态密度

12.0824

总磁矩

1.1298

μB

其他信息

原型 ID

ABC2D4_346_spg74

分解产物

BiOF3 BiI3O11 BiF3

计算时间

2022-07-18 17:56:04.352326

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: agm004868366).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004868366
data_agm004868366
_cell_length_a     7.11379
_cell_length_b     7.11379
_cell_length_c     7.99026
_cell_angle_alpha  124.16470
_cell_angle_beta   124.16478
_cell_angle_gamma  90.63492
_cell_volume       243.33848
_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 0.00000 0.50000 0.00001 1.00000
  Bi2 Bi 1.00000 0.50000 0.49999 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
  I2 I 0.99999 0.00000 1.00000 1.00000
  O1 O 0.16573 0.79024 0.97798 1.00000
  O2 O 0.70975 0.33428 0.52202 1.00000
  O3 O 0.29024 0.66572 0.47798 1.00000
  O4 O 0.83429 0.20976 0.02202 1.00000
  O5 O 0.75102 0.74894 0.92120 1.00000
  O6 O 0.75106 0.74898 0.57880 1.00000
  O7 O 0.24894 0.25103 0.42120 1.00000
  O8 O 0.24897 0.25106 0.07880 1.00000
  F1 F 0.50000 0.00000 0.00000 1.00000
  F2 F 0.50000 0.00000 0.50000 1.00000
  F3 F 0.00000 0.00000 0.50000 1.00000
  F4 F 0.50000 0.50000 1.00000 1.00000

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