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Nd2PuTaN4

Alexandria ALEX

Alex-ID: agm004842003 · 空间群: Imma (#74)

基础信息

化学式
Nd2PuTaN4
Alex-ID
agm004842003
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
229.78
ų
晶胞参数 a
6.8702
Å
晶胞参数 b
6.8703
Å
晶胞参数 c
7.0000
Å
α 角
120.63
°
β 角
120.63
°
γ 角
89.69
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2PuTaN4
Nd
4.00 · 25.0%
Pu
2.00 · 12.5%
Ta
2.00 · 12.5%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0381
eV/atom
形成能
-1.4628
eV/atom
校正后总能量
-158.4833
eV
原始总能量
-158.4833
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
12.4076
总磁矩
9.0095
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

NdPuN2 NdTaN2

计算时间

2023-01-27 22:35:20.436117

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: agm004842003).

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 agm004842003
data_agm004842003
_cell_length_a     6.87018
_cell_length_b     6.87031
_cell_length_c     7.00001
_cell_angle_alpha  120.62739
_cell_angle_beta   120.62938
_cell_angle_gamma  89.69079
_cell_volume       229.77984
_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 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 1.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 1.00000 0.50000 1.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
  Ta2 Ta 1.00000 1.00000 1.00000 1.00000
  N1 N 0.21075 0.75781 0.98428 1.00000
  N2 N 0.74219 0.28925 0.51572 1.00000
  N3 N 0.25781 0.71075 0.48428 1.00000
  N4 N 0.78925 0.24219 0.01572 1.00000
  N5 N 0.75681 0.74319 0.96233 1.00000
  N6 N 0.75681 0.74319 0.53767 1.00000
  N7 N 0.24319 0.25681 0.46233 1.00000
  N8 N 0.24319 0.25681 0.03767 1.00000
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