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K2CuPbI5

Alexandria ALEX

Alex-ID: agm005158249 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2CuPbI5
Alex-ID
agm005158249
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
730.03
ų
晶胞参数 a
4.6215
Å
晶胞参数 b
10.7038
Å
晶胞参数 c
15.1142
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.47
°

组成

元素组成(原子分数)
组成信息
化学式
K2CuPbI5
K
4.00 · 22.2%
Cu
2.00 · 11.1%
Pb
2.00 · 11.1%
I
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0213
eV/atom
形成能
-0.8884
eV/atom
校正后总能量
-51.6373
eV
原始总能量
-51.6373
eV

电子结构

间接带隙
1.5655
eV
直接带隙
1.5674
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

Cu3I4 K2PbI4 Cu

计算时间

2023-01-24 16:08:09.729588

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: agm005158249).

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 agm005158249
data_agm005158249
_cell_length_a     4.62149
_cell_length_b     10.70378
_cell_length_c     15.11422
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.46723
_cell_volume       730.03121
_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 0.88535 0.77071 0.84141 1.00000
  K2 K 0.11397 0.22794 0.69003 1.00000
  K3 K 0.11465 0.22929 0.34141 1.00000
  K4 K 0.88603 0.77206 0.19003 1.00000
  Cu1 Cu 0.55866 0.11732 0.91968 1.00000
  Cu2 Cu 0.44134 0.88268 0.41968 1.00000
  Pb1 Pb 0.80457 0.60914 0.52914 1.00000
  Pb2 Pb 0.19543 0.39086 0.02914 1.00000
  I1 I 0.34805 0.69610 0.01524 1.00000
  I2 I 0.68834 0.37668 0.87473 1.00000
  I3 I 0.50008 0.00015 0.76717 1.00000
  I4 I 0.29632 0.59265 0.68034 1.00000
  I5 I 0.96118 0.92236 0.50622 1.00000
  I6 I 0.65195 0.30390 0.51524 1.00000
  I7 I 0.31166 0.62332 0.37473 1.00000
  I8 I 0.49992 0.99985 0.26717 1.00000
  I9 I 0.70368 0.40735 0.18034 1.00000
  I10 I 0.03882 0.07764 0.00622 1.00000
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