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Np(U3Pd)2

Alexandria ALEX

Alex-ID: agm028043243 · 空间群: P-1 (#2)

基础信息

化学式
Np(U3Pd)2
Alex-ID
agm028043243
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
176.56
ų
晶胞参数 a
5.1516
Å
晶胞参数 b
5.3480
Å
晶胞参数 c
7.1383
Å
α 角
103.14
°
β 角
108.46
°
γ 角
98.36
°

组成

元素组成(原子分数)
组成信息
化学式
Np(U3Pd)2
Np
1.00 · 11.1%
U
6.00 · 66.7%
Pd
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.2114
eV/atom
形成能
0.0081
eV/atom
校正后总能量
-90.9825
eV
原始总能量
-90.9825
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
25.5648
总磁矩
0.9782
μB

其他信息

原型 ID

AB2C6_652_spg12

分解产物

UPd Np U

计算时间

2024-09-13 12:39:58.003849

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: agm028043243).

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 agm028043243
data_agm028043243
_cell_length_a     5.15159
_cell_length_b     5.34800
_cell_length_c     7.13826
_cell_angle_alpha  103.13980
_cell_angle_beta   108.45799
_cell_angle_gamma  98.36345
_cell_volume       176.55842
_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
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  U1 U 0.26367 0.14104 0.42814 1.00000
  U2 U 0.73633 0.85896 0.57186 1.00000
  U3 U 0.38564 0.21130 0.90172 1.00000
  U4 U 0.61436 0.78870 0.09828 1.00000
  U5 U 0.70030 0.36725 0.34511 1.00000
  U6 U 0.29970 0.63275 0.65489 1.00000
  Pd1 Pd 0.15731 0.57399 0.20469 1.00000
  Pd2 Pd 0.84269 0.42601 0.79531 1.00000
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