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KPr6CI12

Alexandria ALEX

Alex-ID: agm022258169 · 空间群: R-3 (#148)

基础信息

化学式
KPr6CI12
Alex-ID
agm022258169
元素数
4
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
846.40
ų
晶胞参数 a
9.8493
Å
晶胞参数 b
9.8493
Å
晶胞参数 c
9.8493
Å
α 角
72.58
°
β 角
72.58
°
γ 角
72.58
°

组成

元素组成(原子分数)
组成信息
化学式
KPr6CI12
K
1.00 · 5.0%
Pr
6.00 · 30.0%
C
1.00 · 5.0%
I
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0585
eV/atom
形成能
-1.2502
eV/atom
校正后总能量
-82.6345
eV
原始总能量
-82.6345
eV

电子结构

间接带隙
0.1630
eV
直接带隙
0.1630
eV
费米能级态密度
3.3834
总磁矩
3.0290
μB

其他信息

原型 ID

ABC6D12_3_spg148

分解产物

PrI2 Pr3CI5 KI

计算时间

2024-11-11 01:52:38.723254

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: agm022258169).

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 agm022258169
data_agm022258169
_cell_length_a     9.84932
_cell_length_b     9.84932
_cell_length_c     9.84932
_cell_angle_alpha  72.57712
_cell_angle_beta   72.57712
_cell_angle_gamma  72.57712
_cell_volume       846.40448
_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 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.09224 0.72346 0.97016 1.00000
  Pr2 Pr 0.72346 0.97016 0.09224 1.00000
  Pr3 Pr 0.02984 0.90776 0.27654 1.00000
  Pr4 Pr 0.90776 0.27654 0.02984 1.00000
  Pr5 Pr 0.27654 0.02984 0.90776 1.00000
  Pr6 Pr 0.97016 0.09224 0.72346 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  I1 I 0.71827 0.84180 0.42588 1.00000
  I2 I 0.84180 0.42588 0.71827 1.00000
  I3 I 0.42588 0.71827 0.84180 1.00000
  I4 I 0.28173 0.15820 0.57412 1.00000
  I5 I 0.15820 0.57412 0.28173 1.00000
  I6 I 0.57412 0.28173 0.15820 1.00000
  I7 I 0.36589 0.92767 0.21773 1.00000
  I8 I 0.21773 0.36589 0.92767 1.00000
  I9 I 0.92767 0.21773 0.36589 1.00000
  I10 I 0.63411 0.07233 0.78227 1.00000
  I11 I 0.78227 0.63411 0.07233 1.00000
  I12 I 0.07233 0.78227 0.63411 1.00000
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