BiI5

Alexandria ALEX

Alex-ID: agm005282988 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

BiI5

Alex-ID

agm005282988

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,398.01

Å³

晶胞参数 a

9.2637

晶胞参数 b

10.2114

晶胞参数 c

17.7533

α 角

81.22

β 角

115.00

γ 角

113.27

组成

元素组成（原子分数）

组成信息

化学式

BiI5

4.00 · 16.7%

20.00 · 83.3%

能量与稳定性

凸包上方能量

0.0549

eV/atom

形成能

-0.2539

eV/atom

校正后总能量

-52.6206

原始总能量

-52.6206

电子结构

间接带隙

1.3815

直接带隙

1.3815

费米能级态密度

-0.0010

总磁矩

0.0000

μB

其他信息

原型 ID

AB5_950_spg2

分解产物

BiI3 I

计算时间

2023-05-09 23:07:58.512079

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: agm005282988).

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 agm005282988
data_agm005282988
_cell_length_a     9.26371
_cell_length_b     10.21136
_cell_length_c     17.75326
_cell_angle_alpha  81.22249
_cell_angle_beta   114.99821
_cell_angle_gamma  113.27158
_cell_volume       1398.01143
_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 0.87699 0.93780 0.82800 1.00000
  Bi2 Bi 0.33668 0.31624 0.84589 1.00000
  Bi3 Bi 0.83914 0.81295 0.34570 1.00000
  Bi4 Bi 0.37904 0.43446 0.32805 1.00000
  I1 I 0.38018 0.46958 0.48480 1.00000
  I2 I 0.32507 0.09493 0.30715 1.00000
  I3 I 0.72983 0.40877 0.94343 1.00000
  I4 I 0.78860 0.51597 0.41025 1.00000
  I5 I 0.82370 0.59802 0.80848 1.00000
  I6 I 0.98596 0.34235 0.23099 1.00000
  I7 I 0.48378 0.84513 0.73123 1.00000
  I8 I 0.92730 0.23471 0.76319 1.00000
  I9 I 0.31049 0.47199 0.99609 1.00000
  I10 I 0.40399 0.27909 0.17725 1.00000
  I11 I 0.23241 0.90520 0.44231 1.00000
  I12 I 0.81322 0.96901 0.49601 1.00000
  I13 I 0.87808 0.97388 0.98453 1.00000
  I14 I 0.33677 0.28137 0.68942 1.00000
  I15 I 0.28654 0.01915 0.91013 1.00000
  I16 I 0.39043 0.65586 0.86634 1.00000
  I17 I 0.89260 0.15264 0.36603 1.00000
  I18 I 0.83721 0.77723 0.18890 1.00000
  I19 I 0.90360 0.78073 0.67833 1.00000
  I20 I 0.42958 0.73157 0.26381 1.00000

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