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Nd6Y2Pu

Alexandria ALEX

Alex-ID: agm005679529 · 空间群: C2/m (#12)

基础信息

化学式
Nd6Y2Pu
Alex-ID
agm005679529
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
615.13
ų
晶胞参数 a
7.1501
Å
晶胞参数 b
8.6034
Å
晶胞参数 c
15.0775
Å
α 角
138.45
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nd6Y2Pu
Nd
12.00 · 66.7%
Y
4.00 · 22.2%
Pu
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1861
eV/atom
形成能
0.1831
eV/atom
校正后总能量
-108.4883
eV
原始总能量
-108.4882
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
36.2923
总磁矩
13.1806
μB

其他信息

原型 ID

AB2C6_2022_spg12

分解产物

Nd NdY2 Pu

计算时间

2023-07-10 16:36:56.042546

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: agm005679529).

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 agm005679529
data_agm005679529
_cell_length_a     7.15005
_cell_length_b     8.60337
_cell_length_c     15.07747
_cell_angle_alpha  138.45330
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00001
_cell_volume       615.13487
_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 0.00056 0.24936 0.82591 1.00000
  Nd2 Nd 0.25753 0.24638 0.45154 1.00000
  Nd3 Nd 0.24362 0.25490 0.05000 1.00000
  Nd4 Nd 0.74362 0.24510 0.45000 1.00000
  Nd5 Nd 0.75753 0.25362 0.04846 1.00000
  Nd6 Nd 0.50057 0.25064 0.67409 1.00000
  Nd7 Nd 0.00152 0.75069 0.17404 1.00000
  Nd8 Nd 0.74293 0.75431 0.54976 1.00000
  Nd9 Nd 0.75682 0.74590 0.95125 1.00000
  Nd10 Nd 0.25682 0.75411 0.54875 1.00000
  Nd11 Nd 0.24293 0.74568 0.95024 1.00000
  Nd12 Nd 0.50152 0.74931 0.32596 1.00000
  Y1 Y 0.49966 0.18844 0.22982 1.00000
  Y2 Y 0.99966 0.31156 0.27018 1.00000
  Y3 Y 0.99959 0.68844 0.72982 1.00000
  Y4 Y 0.49959 0.81156 0.77018 1.00000
  Pu1 Pu 0.49777 0.50002 0.99998 1.00000
  Pu2 Pu 0.99776 0.99998 0.50002 1.00000
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