导航

HEAS Data Platform · 材料科学计算数据库

Np5OsPd3

Alexandria ALEX

Alex-ID: agm072825366 · 空间群: P1 (#1)

基础信息

化学式
Np5OsPd3
Alex-ID
agm072825366
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
166.18
ų
晶胞参数 a
5.2474
Å
晶胞参数 b
5.2594
Å
晶胞参数 c
6.4145
Å
α 角
96.02
°
β 角
109.22
°
γ 角
89.48
°

组成

元素组成(原子分数)
组成信息
化学式
Np5OsPd3
Np
5.00 · 55.6%
Os
1.00 · 11.1%
Pd
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.2258
eV/atom
形成能
0.0287
eV/atom
校正后总能量
-91.2532
eV
原始总能量
-91.2532
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0063
eV
费米能级态密度
17.0024
总磁矩
3.6219
μB

其他信息

原型 ID

AB3C5_1189_spg1

分解产物

Np Os NpPd3

计算时间

2024-09-24 19:26:16.166628

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: agm072825366).

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 agm072825366
data_agm072825366
_cell_length_a     5.24736
_cell_length_b     5.25940
_cell_length_c     6.41450
_cell_angle_alpha  96.01892
_cell_angle_beta   109.21839
_cell_angle_gamma  89.47552
_cell_volume       166.17933
_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 0.13695 0.50601 0.17639 1.00000
  Np2 Np 0.86109 0.45058 0.69436 1.00000
  Np3 Np 0.22762 0.63856 0.59790 1.00000
  Np4 Np 0.63802 0.84145 0.57331 1.00000
  Np5 Np 0.57999 0.24862 0.32815 1.00000
  Os1 Os 0.09166 0.05883 0.40707 1.00000
  Pd1 Pd 0.45852 0.22555 0.86168 1.00000
  Pd2 Pd 0.05805 0.98080 0.97272 1.00000
  Pd3 Pd 0.62519 0.74571 0.07838 1.00000
获取直接链接