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K5PbI8

Alexandria ALEX

Alex-ID: agm006108564 · 空间群: I-4 (#82)

基础信息

化学式
K5PbI8
Alex-ID
agm006108564
元素数
3
位点数
14
空间群
I-4 (#82)
晶系
tetragonal
体积
597.15
ų
晶胞参数 a
9.1883
Å
晶胞参数 b
9.1883
Å
晶胞参数 c
9.1883
Å
α 角
109.46
°
β 角
109.49
°
γ 角
109.46
°

组成

元素组成(原子分数)
组成信息
化学式
K5PbI8
K
5.00 · 35.7%
Pb
1.00 · 7.1%
I
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0939
eV/atom
形成能
-1.1100
eV/atom
校正后总能量
-37.1596
eV
原始总能量
-37.1596
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.2163
总磁矩
1.1934
μB

其他信息

原型 ID

AB5C8_86_spg82

分解产物

KI3 K6PbI8 K2PbI4

计算时间

2023-08-11 03:43:45.166729

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: agm006108564).

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 agm006108564
data_agm006108564
_cell_length_a     9.18830
_cell_length_b     9.18830
_cell_length_c     9.18830
_cell_angle_alpha  109.46291
_cell_angle_beta   109.48784
_cell_angle_gamma  109.46291
_cell_volume       597.14979
_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
  K1 K 0.99013 0.36501 0.10861 1.00000
  K2 K 0.89139 0.88152 0.25640 1.00000
  K3 K 0.74360 0.63499 0.62512 1.00000
  K4 K 0.50000 0.00000 0.50000 1.00000
  K5 K 0.37488 0.11848 0.00987 1.00000
  Pb1 Pb 0.25000 0.50000 0.75000 1.00000
  I1 I 0.12523 0.73015 0.99986 1.00000
  I2 I 0.00014 0.12537 0.73029 1.00000
  I3 I 0.79592 0.28017 0.40046 1.00000
  I4 I 0.59954 0.39546 0.87970 1.00000
  I5 I 0.48425 0.60454 0.20408 1.00000
  I6 I 0.60492 0.87463 0.87477 1.00000
  I7 I 0.26971 0.26985 0.39508 1.00000
  I8 I 0.12030 0.71983 0.51575 1.00000
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