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Pr2Pu(BiN)2

Alexandria ALEX

Alex-ID: agm017361868 · 空间群: C2/m (#12)

基础信息

化学式
Pr2Pu(BiN)2
Alex-ID
agm017361868
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
172.47
ų
晶胞参数 a
6.5096
Å
晶胞参数 b
6.5096
Å
晶胞参数 c
7.5489
Å
α 角
62.78
°
β 角
117.22
°
γ 角
141.97
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Pu(BiN)2
Pr
2.00 · 28.6%
Pu
1.00 · 14.3%
Bi
2.00 · 28.6%
N
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0320
eV/atom
形成能
-1.0971
eV/atom
校正后总能量
-55.2467
eV
原始总能量
-55.2467
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
5.3154
总磁矩
3.4339
μB

其他信息

原型 ID

AB2C2D2_66_spg71

分解产物

PrBi2 Pr4PuN5 Pu2BiN2 Pr2BiN

计算时间

2025-02-02 11:54:07

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: agm017361868).

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 agm017361868
data_agm017361868
_cell_length_a     6.50963
_cell_length_b     6.50963
_cell_length_c     7.54887
_cell_angle_alpha  62.77900
_cell_angle_beta   117.22100
_cell_angle_gamma  141.97071
_cell_volume       172.46892
_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
  Pr1 Pr 0.79633 0.20367 0.23553 1.00000
  Pr2 Pr 0.20367 0.79633 0.76447 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.44305 0.55695 0.65046 1.00000
  Bi2 Bi 0.55695 0.44305 0.34954 1.00000
  N1 N 0.82190 0.17810 0.92815 1.00000
  N2 N 0.17810 0.82190 0.07185 1.00000
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