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Cs3Na3PbI8

Alexandria ALEX

Alex-ID: agm004702003 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Cs3Na3PbI8
Alex-ID
agm004702003
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
723.05
ų
晶胞参数 a
9.7326
Å
晶胞参数 b
9.7360
Å
晶胞参数 c
10.4517
Å
α 角
117.77
°
β 角
90.00
°
γ 角
119.99
°

组成

元素组成（原子分数）
组成信息
化学式
Cs3Na3PbI8
Cs
3.00 · 20.0%
Na
3.00 · 20.0%
Pb
1.00 · 6.7%
I
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0270
eV/atom
形成能
-1.2396
eV/atom
校正后总能量
-41.2299
eV
原始总能量
-41.2299
eV

电子结构

间接带隙
3.2301
eV
直接带隙
3.4924
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3D8_3_spg12

分解产物

CsPbI3 Cs4PbI6 NaI

计算时间

2023-02-09 00:26:44.037852

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: agm004702003).

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 agm004702003
data_agm004702003
_cell_length_a     9.73256
_cell_length_b     9.73595
_cell_length_c     10.45168
_cell_angle_alpha  117.77388
_cell_angle_beta   90.00000
_cell_angle_gamma  119.98849
_cell_volume       723.05088
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.00000 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Na1 Na 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Na3 Na 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  I1 I 0.26574 0.53148 0.29774 1.00000
  I2 I 0.73426 0.46852 0.70226 1.00000
  I3 I 0.76864 0.53728 0.29987 1.00000
  I4 I 0.23136 0.46272 0.70013 1.00000
  I5 I 0.76833 0.03103 0.29978 1.00000
  I6 I 0.23167 0.96897 0.70022 1.00000
  I7 I 0.26270 0.03103 0.29978 1.00000
  I8 I 0.73730 0.96897 0.70022 1.00000
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