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BiI4

Alexandria ALEX

Alex-ID: agm005545136 · 空间群: C2/m (#12)

基础信息

化学式
BiI4
Alex-ID
agm005545136
元素数
2
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
626.18
ų
晶胞参数 a
7.8135
Å
晶胞参数 b
7.8537
Å
晶胞参数 c
11.7704
Å
α 角
88.98
°
β 角
87.94
°
γ 角
60.17
°

组成

元素组成(原子分数)
组成信息
化学式
BiI4
Bi
2.00 · 20.0%
I
8.00 · 80.0%

能量与稳定性

凸包上方能量
0.0277
eV/atom
形成能
-0.3430
eV/atom
校正后总能量
-23.5927
eV
原始总能量
-23.5927
eV

电子结构

间接带隙
1.4345
eV
直接带隙
1.4510
eV
费米能级态密度
-0.0014
总磁矩
0.0000
μB

其他信息

原型 ID

AB4_167_spg12

分解产物

BiI3 I

计算时间

2023-05-29 00:00:53.990816

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: agm005545136).

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 agm005545136
data_agm005545136
_cell_length_a     7.81353
_cell_length_b     7.85371
_cell_length_c     11.77042
_cell_angle_alpha  88.97663
_cell_angle_beta   87.94242
_cell_angle_gamma  60.16910
_cell_volume       626.18363
_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 0.67078 0.65845 0.50000 1.00000
  Bi2 Bi 0.32922 0.34155 0.50000 1.00000
  I1 I 0.10155 0.00000 0.90247 1.00000
  I2 I 0.65167 0.00000 0.34635 1.00000
  I3 I 0.34833 1.00000 0.65365 1.00000
  I4 I 0.89845 1.00000 0.09753 1.00000
  I5 I 0.99239 0.64528 0.65526 1.00000
  I6 I 0.63767 0.35472 0.65526 1.00000
  I7 I 0.00761 0.35472 0.34474 1.00000
  I8 I 0.36233 0.64528 0.34474 1.00000
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