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NdY(PuFe2)2

Alexandria ALEX

Alex-ID: agm034156484 · 空间群: R-3m (#166)

基础信息

化学式
NdY(PuFe2)2
Alex-ID
agm034156484
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
156.48
ų
晶胞参数 a
4.1617
Å
晶胞参数 b
4.1617
Å
晶胞参数 c
10.7027
Å
α 角
78.79
°
β 角
101.21
°
γ 角
119.97
°

组成

元素组成(原子分数)
组成信息
化学式
NdY(PuFe2)2
Nd
1.00 · 12.5%
Y
1.00 · 12.5%
Pu
2.00 · 25.0%
Fe
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0035
eV/atom
形成能
-0.0802
eV/atom
校正后总能量
-74.3913
eV
原始总能量
-74.3913
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
6.3610
总磁矩
4.4967
μB

其他信息

原型 ID

ABC2D4_78_spg166

分解产物

Y3(PuFe2)2 NdPuFe2 PuFe2

计算时间

2024-12-10 17:50:59

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: agm034156484).

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 agm034156484
data_agm034156484
_cell_length_a     4.16171
_cell_length_b     4.16171
_cell_length_c     10.70267
_cell_angle_alpha  78.79024
_cell_angle_beta   101.20976
_cell_angle_gamma  119.97093
_cell_volume       156.48184
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.75247 0.24753 0.25682 1.00000
  Pu2 Pu 0.24753 0.75247 0.74318 1.00000
  Fe1 Fe 0.40168 0.59832 0.20421 1.00000
  Fe2 Fe 0.89723 0.10277 0.69190 1.00000
  Fe3 Fe 0.10277 0.89723 0.30810 1.00000
  Fe4 Fe 0.59832 0.40168 0.79579 1.00000
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