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KNa2Pb2Cl7

Alexandria ALEX

Alex-ID: agm004589082 · 空间群: Imm2 (#44)

基础信息

化学式
KNa2Pb2Cl7
Alex-ID
agm004589082
元素数
4
位点数
12
空间群
Imm2 (#44)
晶系
orthorhombic
体积
389.70
ų
晶胞参数 a
5.7884
Å
晶胞参数 b
5.7518
Å
晶胞参数 c
12.3956
Å
α 角
103.42
°
β 角
103.50
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
KNa2Pb2Cl7
K
1.00 · 8.3%
Na
2.00 · 16.7%
Pb
2.00 · 16.7%
Cl
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0355
eV/atom
形成能
-1.8292
eV/atom
校正后总能量
-41.8848
eV
原始总能量
-41.8848
eV

电子结构

间接带隙
2.6500
eV
直接带隙
2.6500
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_10_spg44

分解产物

KPbCl3 NaPbCl3 NaCl

计算时间

2022-06-25 14:36:02.849734

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: agm004589082).

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 agm004589082
data_agm004589082
_cell_length_a     5.78840
_cell_length_b     5.75180
_cell_length_c     12.39564
_cell_angle_alpha  103.41538
_cell_angle_beta   103.50236
_cell_angle_gamma  90.00000
_cell_volume       389.69975
_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 0.00000 0.17904 0.00000 1.00000
  Na1 Na 0.24823 0.73941 0.49646 1.00000
  Na2 Na 0.75177 0.24295 0.50354 1.00000
  Pb1 Pb 0.37770 0.37442 0.75539 1.00000
  Pb2 Pb 0.62230 0.61903 0.24461 1.00000
  Cl1 Cl 0.37006 0.86857 0.74012 1.00000
  Cl2 Cl 0.74448 0.73587 0.48897 1.00000
  Cl3 Cl 0.12129 0.59812 0.24258 1.00000
  Cl4 Cl 0.62994 0.12845 0.25988 1.00000
  Cl5 Cl 0.25552 0.24691 0.51103 1.00000
  Cl6 Cl 0.87871 0.35554 0.75742 1.00000
  Cl7 Cl 0.50000 0.41135 1.00000 1.00000
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