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KPrAgCl5

Alexandria ALEX

Alex-ID: agm005067916 · 空间群: C2/c (#15)

基础信息

化学式
KPrAgCl5
Alex-ID
agm005067916
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
539.50
ų
晶胞参数 a
7.7340
Å
晶胞参数 b
7.7340
Å
晶胞参数 c
10.3049
Å
α 角
102.32
°
β 角
102.32
°
γ 角
109.58
°

组成

元素组成(原子分数)
组成信息
化学式
KPrAgCl5
K
2.00 · 12.5%
Pr
2.00 · 12.5%
Ag
2.00 · 12.5%
Cl
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.0320
eV/atom
形成能
-2.1086
eV/atom
校正后总能量
-63.7514
eV
原始总能量
-63.7514
eV

电子结构

间接带隙
3.3398
eV
直接带隙
3.3398
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD5_28_spg15

分解产物

KPr2Cl7 K2PrCl5 AgCl

计算时间

2022-07-12 15:44:38.175275

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: agm005067916).

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 agm005067916
data_agm005067916
_cell_length_a     7.73396
_cell_length_b     7.73396
_cell_length_c     10.30486
_cell_angle_alpha  102.32358
_cell_angle_beta   102.32358
_cell_angle_gamma  109.57622
_cell_volume       539.49669
_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 0.35381 0.64619 0.25000 1.00000
  K2 K 0.64619 0.35381 0.75000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.68518 0.31482 0.25000 1.00000
  Ag2 Ag 0.31482 0.68518 0.75000 1.00000
  Cl1 Cl 0.08858 0.91142 0.25000 1.00000
  Cl2 Cl 0.91142 0.08858 0.75000 1.00000
  Cl3 Cl 0.93049 0.31779 0.11357 1.00000
  Cl4 Cl 0.06951 0.68221 0.88643 1.00000
  Cl5 Cl 0.68221 0.06951 0.38643 1.00000
  Cl6 Cl 0.31779 0.93049 0.61357 1.00000
  Cl7 Cl 0.73918 0.62605 0.44198 1.00000
  Cl8 Cl 0.26082 0.37395 0.55802 1.00000
  Cl9 Cl 0.37395 0.26082 0.05802 1.00000
  Cl10 Cl 0.62605 0.73918 0.94198 1.00000
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