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NdPu2Pb9

Alexandria ALEX

Alex-ID: agm005898751 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
NdPu2Pb9
Alex-ID
agm005898751
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
359.22
ų
晶胞参数 a
5.8992
Å
晶胞参数 b
5.8992
Å
晶胞参数 c
10.8177
Å
α 角
90.00
°
β 角
90.00
°
γ 角
72.59
°

组成

元素组成（原子分数）
组成信息
化学式
NdPu2Pb9
Nd
1.00 · 8.3%
Pu
2.00 · 16.7%
Pb
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0903
eV/atom
形成能
-0.1420
eV/atom
校正后总能量
-68.5158
eV
原始总能量
-68.5158
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
23.3089
总磁矩
11.9826
μB

其他信息

原型 ID

AB2C9_109_spg65

分解产物

NdPu2Pb9

计算时间

2023-07-24 13:31:50.442534

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: agm005898751).

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 agm005898751
data_agm005898751
_cell_length_a     5.89924
_cell_length_b     5.89925
_cell_length_c     10.81772
_cell_angle_alpha  89.99934
_cell_angle_beta   90.00129
_cell_angle_gamma  72.58803
_cell_volume       359.21752
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 1.00000 0.00000 0.34000 1.00000
  Pu2 Pu 0.00001 1.00000 0.66000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.33374 1.00000
  Pb3 Pb 0.50000 0.50000 0.66626 1.00000
  Pb4 Pb 0.50000 0.00000 0.16924 1.00000
  Pb5 Pb 0.50000 0.00000 0.50000 1.00000
  Pb6 Pb 0.50000 1.00000 0.83076 1.00000
  Pb7 Pb 1.00000 0.50000 0.16924 1.00000
  Pb8 Pb 0.00000 0.50000 0.50000 1.00000
  Pb9 Pb 0.00000 0.50000 0.83076 1.00000
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