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Sr(PbI3)2

Alexandria ALEX

Alex-ID: agm097964403 · 空间群: Pm (#6)

基础信息

化学式
Sr(PbI3)2
Alex-ID
agm097964403
元素数
3
位点数
9
空间群
Pm (#6)
晶系
monoclinic
体积
442.31
ų
晶胞参数 a
8.1747
Å
晶胞参数 b
4.6856
Å
晶胞参数 c
12.7104
Å
α 角
89.98
°
β 角
114.70
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sr(PbI3)2
Sr
1.00 · 11.1%
Pb
2.00 · 22.2%
I
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0329
eV/atom
形成能
-0.9700
eV/atom
校正后总能量
-27.1369
eV
原始总能量
-27.1369
eV

电子结构

间接带隙
2.2128
eV
直接带隙
2.2460
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_298_spg1

分解产物

SrPbI4 PbI2

计算时间

2025-04-08 14:55:43

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: agm097964403).

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 agm097964403
data_agm097964403
_cell_length_a     8.17468
_cell_length_b     4.68556
_cell_length_c     12.71040
_cell_angle_alpha  89.98045
_cell_angle_beta   114.69736
_cell_angle_gamma  90.00449
_cell_volume       442.31319
_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
  Sr1 Sr 0.35290 0.55444 0.26326 1.00000
  Pb1 Pb 0.29441 0.05652 0.92020 1.00000
  Pb2 Pb 0.06360 0.05666 0.57012 1.00000
  I1 I 0.55018 0.55573 0.07872 1.00000
  I2 I 0.60286 0.05438 0.43147 1.00000
  I3 I 0.07701 0.55626 0.40113 1.00000
  I4 I 0.00572 0.55563 0.74650 1.00000
  I5 I 0.08625 0.05467 0.09809 1.00000
  I6 I 0.46707 0.05573 0.74051 1.00000
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