CePu2N3

Alexandria ALEX

Alex-ID: agm034861229 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

CePu2N3

Alex-ID

agm034861229

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

365.31

Å³

晶胞参数 a

11.6302

晶胞参数 b

11.0946

晶胞参数 c

6.0645

α 角

79.46

β 角

69.70

γ 角

30.84

组成

元素组成（原子分数）

组成信息

化学式

CePu2N3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0553

eV/atom

形成能

-1.4741

eV/atom

校正后总能量

-269.1993

原始总能量

-269.1992

电子结构

间接带隙

0.0000

直接带隙

0.0123

费米能级态密度

63.2758

总磁矩

-0.7455

μB

其他信息

原型 ID

AB2C3_2914_spg15

分解产物

CePuN2 PuN

计算时间

2025-04-15 08:01:40

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: agm034861229).

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 agm034861229
data_agm034861229
_cell_length_a     11.63016
_cell_length_b     11.09464
_cell_length_c     6.06453
_cell_angle_alpha  79.46279
_cell_angle_beta   69.69636
_cell_angle_gamma  30.84085
_cell_volume       365.30721
_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
  Ce1 Ce 0.91683 0.91683 0.08317 1.00000
  Ce2 Ce 0.33317 0.33317 0.16683 1.00000
  Ce3 Ce 0.16683 0.16683 0.33317 1.00000
  Ce4 Ce 0.08317 0.08317 0.91683 1.00000
  Pu1 Pu 0.00057 0.00057 0.49943 1.00000
  Pu2 Pu 0.41639 0.41639 0.58361 1.00000
  Pu3 Pu 0.83361 0.83361 0.66639 1.00000
  Pu4 Pu 0.24943 0.24943 0.75057 1.00000
  Pu5 Pu 0.75057 0.75057 0.24943 1.00000
  Pu6 Pu 0.66639 0.66639 0.83361 1.00000
  Pu7 Pu 0.58361 0.58361 0.41639 1.00000
  Pu8 Pu 0.49943 0.49943 0.00057 1.00000
  N1 N 0.66848 0.16679 0.82235 1.00000
  N2 N 0.16679 0.66848 0.34238 1.00000
  N3 N 0.58152 0.08321 0.42765 1.00000
  N4 N 0.08321 0.58152 0.90762 1.00000
  N5 N 0.51186 0.98814 0.98814 1.00000
  N6 N 0.98814 0.51186 0.51186 1.00000
  N7 N 0.90762 0.42765 0.08321 1.00000
  N8 N 0.42765 0.90762 0.58152 1.00000
  N9 N 0.34238 0.82235 0.16679 1.00000
  N10 N 0.82235 0.34238 0.66848 1.00000
  N11 N 0.73814 0.26186 0.26186 1.00000
  N12 N 0.26186 0.73814 0.73814 1.00000

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