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Nd2PuTc2

Alexandria ALEX

Alex-ID: agm014608997 · 空间群: Immm (#71)

基础信息

化学式
Nd2PuTc2
Alex-ID
agm014608997
元素数
3
位点数
5
空间群
Immm (#71)
晶系
orthorhombic
体积
119.19
ų
晶胞参数 a
4.2638
Å
晶胞参数 b
5.6533
Å
晶胞参数 c
6.0838
Å
α 角
117.69
°
β 角
110.58
°
γ 角
89.97
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2PuTc2
Nd
2.00 · 40.0%
Pu
1.00 · 20.0%
Tc
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.0662
eV/atom
校正后总能量
-44.9399
eV
原始总能量
-44.9399
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
7.2223
总磁矩
3.6137
μB

其他信息

原型 ID

AB2C2_315_spg71

分解产物

Nd2PuTc2

计算时间

2025-04-14 13:21:45

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: agm014608997).

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 agm014608997
data_agm014608997
_cell_length_a     4.26379
_cell_length_b     5.65332
_cell_length_c     6.08384
_cell_angle_alpha  117.69274
_cell_angle_beta   110.57938
_cell_angle_gamma  89.97351
_cell_volume       119.19371
_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 0.30304 0.30314 0.10622 1.00000
  Nd2 Nd 0.69696 0.69686 0.89378 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00020 0.24995 0.49992 1.00000
  Tc2 Tc 0.99980 0.75005 0.50008 1.00000
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