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KPr2(CN3)2

Alexandria ALEX

Alex-ID: agm004576152 · 空间群: C2/m (#12)

基础信息

化学式
KPr2(CN3)2
Alex-ID
agm004576152
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
195.90
ų
晶胞参数 a
6.4814
Å
晶胞参数 b
6.0853
Å
晶胞参数 c
6.4291
Å
α 角
110.16
°
β 角
90.04
°
γ 角
57.76
°

组成

元素组成(原子分数)
组成信息
化学式
KPr2(CN3)2
K
1.00 · 9.1%
Pr
2.00 · 18.2%
C
2.00 · 18.2%
N
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.3942
eV/atom
形成能
-0.5203
eV/atom
校正后总能量
-82.5559
eV
原始总能量
-82.5559
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0188
eV
费米能级态密度
3.7089
总磁矩
1.0095
μB

其他信息

原型 ID

AB2C2D6_23_spg12

分解产物

Pr2(CN2)3 K2CN2 PrN KN3

计算时间

2022-06-23 08:00:16.207136

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: agm004576152).

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 agm004576152
data_agm004576152
_cell_length_a     6.48138
_cell_length_b     6.08526
_cell_length_c     6.42913
_cell_angle_alpha  110.16353
_cell_angle_beta   90.03666
_cell_angle_gamma  57.76351
_cell_volume       195.90428
_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 0.00000 0.50000 1.00000
  Pr1 Pr 0.83014 0.33978 0.80122 1.00000
  Pr2 Pr 0.16986 0.66022 0.19878 1.00000
  C1 C 0.17105 0.65749 0.74192 1.00000
  C2 C 0.82895 0.34251 0.25808 1.00000
  N1 N 0.39083 0.56470 0.80427 1.00000
  N2 N 0.95578 0.43523 0.19575 1.00000
  N3 N 0.08425 0.83085 0.63297 1.00000
  N4 N 0.04422 0.56477 0.80425 1.00000
  N5 N 0.91575 0.16915 0.36703 1.00000
  N6 N 0.60917 0.43530 0.19573 1.00000
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