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Pu2Np5Sc2

Alexandria ALEX

Alex-ID: agm009782841 · 空间群: P-1 (#2)

基础信息

化学式
Pu2Np5Sc2
Alex-ID
agm009782841
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
185.32
ų
晶胞参数 a
3.2807
Å
晶胞参数 b
5.3624
Å
晶胞参数 c
11.1075
Å
α 角
103.36
°
β 角
95.75
°
γ 角
77.46
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2Np5Sc2
Pu
2.00 · 22.2%
Np
5.00 · 55.6%
Sc
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.2275
eV/atom
形成能
0.2275
eV/atom
校正后总能量
-103.9827
eV
原始总能量
-103.9827
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
23.3048
总磁矩
5.0804
μB

其他信息

原型 ID

A2B2C5_485_spg2

分解产物

Pu Np Sc

计算时间

2024-04-01 07:20:21

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: agm009782841).

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 agm009782841
data_agm009782841
_cell_length_a     3.28070
_cell_length_b     5.36236
_cell_length_c     11.10747
_cell_angle_alpha  103.36008
_cell_angle_beta   95.74658
_cell_angle_gamma  77.45854
_cell_volume       185.32425
_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
  Pu1 Pu 0.42060 0.21574 0.76250 1.00000
  Pu2 Pu 0.57940 0.78426 0.23750 1.00000
  Np1 Np 0.38122 0.80392 0.44679 1.00000
  Np2 Np 0.61878 0.19608 0.55321 1.00000
  Np3 Np 0.44509 0.37908 0.07515 1.00000
  Np4 Np 0.55491 0.62092 0.92485 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.03204 0.29548 0.31466 1.00000
  Sc2 Sc 0.96796 0.70452 0.68534 1.00000
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