PrPu2N3

Alexandria ALEX

Alex-ID: agm040867080 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

PrPu2N3

Alex-ID

agm040867080

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

376.80

Å³

晶胞参数 a

11.7356

晶胞参数 b

11.1863

晶胞参数 c

6.1381

α 角

79.47

β 角

69.58

γ 角

30.95

组成

元素组成（原子分数）

组成信息

化学式

PrPu2N3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0001

eV/atom

形成能

-1.4639

eV/atom

校正后总能量

-264.3543

原始总能量

-264.3543

电子结构

间接带隙

0.0000

直接带隙

0.0034

费米能级态密度

47.0116

总磁矩

37.5355

μB

其他信息

原型 ID

AB2C3_2988_spg70

分解产物

PrPu2N3

计算时间

2025-04-15 07:59:42

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: agm040867080).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm040867080
data_agm040867080
_cell_length_a     11.73559
_cell_length_b     11.18632
_cell_length_c     6.13814
_cell_angle_alpha  79.47422
_cell_angle_beta   69.57941
_cell_angle_gamma  30.94637
_cell_volume       376.80148
_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 0.41651 0.41651 0.58349 1.00000
  Pr2 Pr 0.83349 0.83349 0.66651 1.00000
  Pr3 Pr 0.66651 0.66651 0.83349 1.00000
  Pr4 Pr 0.58349 0.58349 0.41651 1.00000
  Pu1 Pu 0.49976 0.49976 0.00024 1.00000
  Pu2 Pu 0.91705 0.91705 0.08295 1.00000
  Pu3 Pu 0.33295 0.33295 0.16705 1.00000
  Pu4 Pu 0.75024 0.75024 0.24976 1.00000
  Pu5 Pu 0.24976 0.24976 0.75024 1.00000
  Pu6 Pu 0.16705 0.16705 0.33295 1.00000
  Pu7 Pu 0.08295 0.08295 0.91705 1.00000
  Pu8 Pu 0.00024 0.00024 0.49976 1.00000
  N1 N 0.17342 0.66838 0.30474 1.00000
  N2 N 0.66838 0.17342 0.85346 1.00000
  N3 N 0.07658 0.58162 0.94526 1.00000
  N4 N 0.58162 0.07658 0.39654 1.00000
  N5 N 0.02095 0.47905 0.47905 1.00000
  N6 N 0.47905 0.02095 0.02095 1.00000
  N7 N 0.39654 0.94526 0.58162 1.00000
  N8 N 0.94526 0.39654 0.07658 1.00000
  N9 N 0.85346 0.30474 0.66838 1.00000
  N10 N 0.30474 0.85346 0.17342 1.00000
  N11 N 0.22905 0.77095 0.77095 1.00000
  N12 N 0.77095 0.22905 0.22905 1.00000

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