Sb(PbI)3

Alexandria ALEX

Alex-ID: agm048138643 · 空间群: I4_132 (#214)

Alexandria Database API

基础信息

化学式

Sb(PbI)3

Alex-ID

agm048138643

元素数

位点数

空间群

I4_132 (#214)

晶系

cubic

体积

1,173.77

Å³

晶胞参数 a

11.5098

晶胞参数 b

11.5098

晶胞参数 c

11.5098

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Sb(PbI)3

4.00 · 14.3%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.0009

eV/atom

形成能

-0.4260

eV/atom

校正后总能量

-91.5196

原始总能量

-91.5196

电子结构

间接带隙

1.3259

直接带隙

1.3259

费米能级态密度

-0.0020

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3_79_spg214

分解产物

SbPb2I PbI2

计算时间

2025-01-06 23:33:10

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: agm048138643).

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 agm048138643
data_agm048138643
_cell_length_a     11.50981
_cell_length_b     11.50981
_cell_length_c     11.50981
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1173.76795
_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
  Sb1 Sb 0.50000 0.00000 0.25000 1.00000
  Sb2 Sb 0.25000 0.50000 0.00000 1.00000
  Sb3 Sb 0.25000 0.25000 0.25000 1.00000
  Sb4 Sb 0.00000 0.25000 0.50000 1.00000
  Pb1 Pb 0.48816 0.23816 0.47632 1.00000
  Pb2 Pb 0.02368 0.26184 0.01184 1.00000
  Pb3 Pb 0.01184 0.48816 0.75000 1.00000
  Pb4 Pb 0.75000 0.01184 0.48816 1.00000
  Pb5 Pb 0.23816 0.47632 0.48816 1.00000
  Pb6 Pb 0.01184 0.02368 0.26184 1.00000
  Pb7 Pb 0.47632 0.48816 0.23816 1.00000
  Pb8 Pb 0.75000 0.23816 0.26184 1.00000
  Pb9 Pb 0.26184 0.01184 0.02368 1.00000
  Pb10 Pb 0.23816 0.26184 0.75000 1.00000
  Pb11 Pb 0.26184 0.75000 0.23816 1.00000
  Pb12 Pb 0.48816 0.75000 0.01184 1.00000
  I1 I 0.00345 0.00691 0.75345 1.00000
  I2 I 0.74655 0.75345 0.25000 1.00000
  I3 I 0.75345 0.00345 0.00691 1.00000
  I4 I 0.25000 0.00345 0.49655 1.00000
  I5 I 0.75345 0.25000 0.74655 1.00000
  I6 I 0.49655 0.25000 0.00345 1.00000
  I7 I 0.25000 0.74655 0.75345 1.00000
  I8 I 0.49309 0.49655 0.74655 1.00000
  I9 I 0.00345 0.49655 0.25000 1.00000
  I10 I 0.49655 0.74655 0.49309 1.00000
  I11 I 0.74655 0.49309 0.49655 1.00000
  I12 I 0.00691 0.75345 0.00345 1.00000

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