导航

HEAS Data Platform · 材料科学计算数据库

Nd6Ho5Pu

Alexandria ALEX

Alex-ID: agm006118863 · 空间群: Immm (#71)

基础信息

化学式
Nd6Ho5Pu
Alex-ID
agm006118863
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
393.64
ų
晶胞参数 a
5.0992
Å
晶胞参数 b
9.5138
Å
晶胞参数 c
9.5138
Å
α 角
107.09
°
β 角
105.56
°
γ 角
105.56
°

组成

元素组成(原子分数)
组成信息
化学式
Nd6Ho5Pu
Nd
6.00 · 50.0%
Ho
5.00 · 41.7%
Pu
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0558
eV/atom
形成能
0.0536
eV/atom
校正后总能量
-65.2160
eV
原始总能量
-65.2160
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
23.3493
总磁矩
6.3954
μB

其他信息

原型 ID

AB5C6_50_spg71

分解产物

Nd NdHo2 Pu

计算时间

2023-09-02 08:45:28.591998

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: agm006118863).

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 agm006118863
data_agm006118863
_cell_length_a     5.09925
_cell_length_b     9.51377
_cell_length_c     9.51377
_cell_angle_alpha  107.08555
_cell_angle_beta   105.56427
_cell_angle_gamma  105.56427
_cell_volume       393.63510
_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
  Nd1 Nd 0.24805 0.08296 0.41336 1.00000
  Nd2 Nd 0.75195 0.58664 0.91704 1.00000
  Nd3 Nd 0.74747 0.24759 0.24759 1.00000
  Nd4 Nd 0.25253 0.75241 0.75241 1.00000
  Nd5 Nd 0.24805 0.41336 0.08296 1.00000
  Nd6 Nd 0.75195 0.91704 0.58664 1.00000
  Ho1 Ho 0.50000 0.16558 0.83442 1.00000
  Ho2 Ho 0.00000 0.33367 0.66633 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Ho4 Ho 1.00000 0.66633 0.33367 1.00000
  Ho5 Ho 0.50000 0.83442 0.16558 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
获取直接链接