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Nd2Y6Pu

Alexandria ALEX

Alex-ID: agm005679538 · 空间群: Cmmm (#65)

基础信息

化学式
Nd2Y6Pu
Alex-ID
agm005679538
元素数
3
位点数
18
空间群
Cmmm (#65)
晶系
orthorhombic
体积
585.99
ų
晶胞参数 a
7.4614
Å
晶胞参数 b
7.6169
Å
晶胞参数 c
12.8264
Å
α 角
126.50
°
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
Nd2Y6Pu
Nd
4.00 · 22.2%
Y
12.00 · 66.7%
Pu
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2529
eV/atom
形成能
0.2456
eV/atom
校正后总能量
-120.8894
eV
原始总能量
-120.8894
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
29.6100
总磁矩
9.6370
μB

其他信息

原型 ID

AB2C6_2203_spg12

分解产物

Nd2Y7 NdY2 Pu

计算时间

2023-07-10 17:29:45.347298

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: agm005679538).

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 agm005679538
data_agm005679538
_cell_length_a     7.46139
_cell_length_b     7.61691
_cell_length_c     12.82639
_cell_angle_alpha  126.49875
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       585.98822
_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 0.50000 0.23595 0.23643 1.00000
  Nd2 Nd 1.00000 0.26405 0.26357 1.00000
  Nd3 Nd 0.00000 0.73595 0.73643 1.00000
  Nd4 Nd 0.50000 0.76405 0.76357 1.00000
  Y1 Y 0.00007 0.28206 0.78254 1.00000
  Y2 Y 0.26851 0.27404 0.49981 1.00000
  Y3 Y 0.23157 0.22600 0.00025 1.00000
  Y4 Y 0.73157 0.27400 0.49975 1.00000
  Y5 Y 0.76851 0.22596 0.00019 1.00000
  Y6 Y 0.50007 0.21794 0.71746 1.00000
  Y7 Y 0.99993 0.71794 0.21746 1.00000
  Y8 Y 0.73149 0.72596 0.50019 1.00000
  Y9 Y 0.76843 0.77400 0.99975 1.00000
  Y10 Y 0.26843 0.72600 0.50025 1.00000
  Y11 Y 0.23149 0.77404 0.99981 1.00000
  Y12 Y 0.49993 0.78206 0.28254 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
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