Bi4(PI)3

Alexandria ALEX

Alex-ID: agm071294725 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

Bi4(PI)3

Alex-ID

agm071294725

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

1,488.64

Å³

晶胞参数 a

11.4182

晶胞参数 b

11.4182

晶胞参数 c

11.4182

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

Bi4(PI)3

16.00 · 40.0%

12.00 · 30.0%

能量与稳定性

凸包上方能量

0.1238

eV/atom

形成能

-0.0615

eV/atom

校正后总能量

-148.0746

原始总能量

-148.0746

电子结构

间接带隙

0.7557

直接带隙

0.7557

费米能级态密度

-0.2339

总磁矩

0.0000

μB

其他信息

原型 ID

A3B3C4_353_spg212

分解产物

Bi P BiI3

计算时间

2024-08-07 06:04:48.799968

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: agm071294725).

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 agm071294725
data_agm071294725
_cell_length_a     11.41816
_cell_length_b     11.41816
_cell_length_c     11.41816
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1488.63691
_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 0.94823 0.94823 0.94823 1.00000
  Bi2 Bi 0.55177 0.05177 0.44823 1.00000
  Bi3 Bi 0.05177 0.44823 0.55177 1.00000
  Bi4 Bi 0.44823 0.55177 0.05177 1.00000
  Bi5 Bi 0.19823 0.69823 0.80177 1.00000
  Bi6 Bi 0.30177 0.30177 0.30177 1.00000
  Bi7 Bi 0.69823 0.80177 0.19823 1.00000
  Bi8 Bi 0.80177 0.19823 0.69823 1.00000
  Bi9 Bi 0.75958 0.75958 0.75958 1.00000
  Bi10 Bi 0.74042 0.24042 0.25958 1.00000
  Bi11 Bi 0.24042 0.25958 0.74042 1.00000
  Bi12 Bi 0.25958 0.74042 0.24042 1.00000
  Bi13 Bi 0.00958 0.50958 0.99042 1.00000
  Bi14 Bi 0.49042 0.49042 0.49042 1.00000
  Bi15 Bi 0.50958 0.99042 0.00958 1.00000
  Bi16 Bi 0.99042 0.00958 0.50958 1.00000
  P1 P 0.12500 0.46650 0.78350 1.00000
  P2 P 0.37500 0.53350 0.28350 1.00000
  P3 P 0.87500 0.96650 0.71650 1.00000
  P4 P 0.62500 0.03350 0.21650 1.00000
  P5 P 0.78350 0.12500 0.46650 1.00000
  P6 P 0.28350 0.37500 0.53350 1.00000
  P7 P 0.71650 0.87500 0.96650 1.00000
  P8 P 0.21650 0.62500 0.03350 1.00000
  P9 P 0.46650 0.78350 0.12500 1.00000
  P10 P 0.53350 0.28350 0.37500 1.00000
  P11 P 0.96650 0.71650 0.87500 1.00000
  P12 P 0.03350 0.21650 0.62500 1.00000
  I1 I 0.12500 0.72864 0.52136 1.00000
  I2 I 0.37500 0.27136 0.02136 1.00000
  I3 I 0.87500 0.22864 0.97864 1.00000
  I4 I 0.62500 0.77136 0.47864 1.00000
  I5 I 0.52136 0.12500 0.72864 1.00000
  I6 I 0.02136 0.37500 0.27136 1.00000
  I7 I 0.97864 0.87500 0.22864 1.00000
  I8 I 0.47864 0.62500 0.77136 1.00000
  I9 I 0.72864 0.52136 0.12500 1.00000
  I10 I 0.27136 0.02136 0.37500 1.00000
  I11 I 0.22864 0.97864 0.87500 1.00000
  I12 I 0.77136 0.47864 0.62500 1.00000

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