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Nd2PuAs3

Alexandria ALEX

Alex-ID: agm005653802 · 空间群: I4/mmm (#139)

基础信息

化学式
Nd2PuAs3
Alex-ID
agm005653802
元素数
3
位点数
6
空间群
I4/mmm (#139)
晶系
tetragonal
体积
156.90
ų
晶胞参数 a
9.3639
Å
晶胞参数 b
9.3639
Å
晶胞参数 c
9.3639
Å
α 角
154.06
°
β 角
154.06
°
γ 角
37.01
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2PuAs3
Nd
2.00 · 33.3%
Pu
1.00 · 16.7%
As
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.3770
eV/atom
形成能
-0.9694
eV/atom
校正后总能量
-43.6415
eV
原始总能量
-43.6415
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0102
eV
费米能级态密度
15.5293
总磁矩
-0.0566
μB

其他信息

原型 ID

AB2C3_103_spg139

分解产物

PuAs NdAs

计算时间

2023-09-02 21:03:47.669576

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: agm005653802).

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 agm005653802
data_agm005653802
_cell_length_a     9.36392
_cell_length_b     9.36392
_cell_length_c     9.36392
_cell_angle_alpha  154.05889
_cell_angle_beta   154.05889
_cell_angle_gamma  37.01402
_cell_volume       156.89631
_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 0.66795 0.66795 0.00000 1.00000
  Nd2 Nd 0.33205 0.33205 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.83879 0.83879 0.00000 1.00000
  As3 As 0.16121 0.16121 0.00000 1.00000
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