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Pb4SI8

Alexandria ALEX

Alex-ID: agm097465397 · 空间群: P1 (#1)

基础信息

化学式
Pb4SI8
Alex-ID
agm097465397
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
620.64
ų
晶胞参数 a
4.2980
Å
晶胞参数 b
12.3672
Å
晶胞参数 c
13.4663
Å
α 角
62.38
°
β 角
81.23
°
γ 角
92.97
°

组成

元素组成(原子分数)
组成信息
化学式
Pb4SI8
Pb
4.00 · 30.8%
S
1.00 · 7.7%
I
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.2062
eV/atom
形成能
-0.4357
eV/atom
校正后总能量
-37.0254
eV
原始总能量
-36.3620
eV

电子结构

间接带隙
0.2664
eV
直接带隙
0.3379
eV
费米能级态密度
1.2580
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1382_spg1

分解产物

Pb(S3I)2 PbI2

计算时间

2025-06-19 17:25:33

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: agm097465397).

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 agm097465397
data_agm097465397
_cell_length_a     4.29803
_cell_length_b     12.36717
_cell_length_c     13.46631
_cell_angle_alpha  62.37913
_cell_angle_beta   81.22870
_cell_angle_gamma  92.96596
_cell_volume       620.64428
_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
  Pb1 Pb 0.77840 0.95200 0.00917 1.00000
  Pb2 Pb 0.18979 0.48707 0.11827 1.00000
  Pb3 Pb 0.56076 0.48067 0.54091 1.00000
  Pb4 Pb 0.08559 0.81455 0.56892 1.00000
  S1 S 0.35279 0.06839 0.88820 1.00000
  I1 I 0.69478 0.08011 0.20000 1.00000
  I2 I 0.79998 0.69307 0.96595 1.00000
  I3 I 0.47941 0.58653 0.71952 1.00000
  I4 I 0.97185 0.29474 0.67348 1.00000
  I5 I 0.68051 0.80983 0.36305 1.00000
  I6 I 0.58934 0.41576 0.32476 1.00000
  I7 I 0.72113 0.33781 0.03011 1.00000
  I8 I 0.59566 0.97949 0.59766 1.00000
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