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Ce2PrNp3N6

Alexandria ALEX

Alex-ID: agm033735741 · 空间群: C2/m (#12)

基础信息

化学式
Ce2PrNp3N6
Alex-ID
agm033735741
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
185.14
ų
晶胞参数 a
7.8909
Å
晶胞参数 b
7.8909
Å
晶胞参数 c
7.0655
Å
α 角
76.52
°
β 角
103.48
°
γ 角
154.32
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2PrNp3N6
Ce
2.00 · 16.7%
Pr
1.00 · 8.3%
Np
3.00 · 25.0%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0068
eV/atom
形成能
-1.4612
eV/atom
校正后总能量
-120.7227
eV
原始总能量
-120.7227
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0067
eV
费米能级态密度
25.5975
总磁矩
9.8244
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

CeNpN2 PrNpN2

计算时间

2025-01-21 06:49:46

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: agm033735741).

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 agm033735741
data_agm033735741
_cell_length_a     7.89094
_cell_length_b     7.89094
_cell_length_c     7.06554
_cell_angle_alpha  76.51577
_cell_angle_beta   103.48423
_cell_angle_gamma  154.31591
_cell_volume       185.14467
_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 0.83205 0.16795 0.66476 1.00000
  Ce2 Ce 0.16795 0.83205 0.33524 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Np2 Np 0.83328 0.16672 0.16664 1.00000
  Np3 Np 0.16672 0.83328 0.83336 1.00000
  N1 N 0.32477 0.67523 0.92920 1.00000
  N2 N 0.66137 0.33863 0.59646 1.00000
  N3 N 0.67523 0.32477 0.07080 1.00000
  N4 N 0.99333 0.00667 0.27427 1.00000
  N5 N 0.00667 0.99333 0.72573 1.00000
  N6 N 0.33863 0.66137 0.40354 1.00000
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