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Pu(Ni3As2)2

Alexandria ALEX

Alex-ID: agm003662078 · 空间群: I-42m (#121)

Alexandria Database API

基础信息

化学式
Pu(Ni3As2)2
Alex-ID
agm003662078
元素数
3
位点数
11
空间群
I-42m (#121)
晶系
tetragonal
体积
166.89
ų
晶胞参数 a
6.1169
Å
晶胞参数 b
6.1169
Å
晶胞参数 c
6.1169
Å
α 角
93.92
°
β 角
117.76
°
γ 角
117.76
°

组成

元素组成（原子分数）
组成信息
化学式
Pu(Ni3As2)2
Pu
1.00 · 9.1%
Ni
6.00 · 54.5%
As
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0816
eV/atom
形成能
-0.3708
eV/atom
校正后总能量
-71.7117
eV
原始总能量
-71.7117
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0100
eV
费米能级态密度
16.1376
总磁矩
5.6865
μB

其他信息

原型 ID

AB4C6_181_spg121

分解产物

Pu(NiAs)2 PuNi5As3 Ni11As8

计算时间

2022-04-08 12:41:06.898844

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: agm003662078).

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 agm003662078
data_agm003662078
_cell_length_a     6.11693
_cell_length_b     6.11693
_cell_length_c     6.11693
_cell_angle_alpha  93.92168
_cell_angle_beta   117.76224
_cell_angle_gamma  117.76224
_cell_volume       166.89094
_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
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.76358 0.46758 1.00000
  Ni2 Ni 0.00000 0.46758 0.76358 1.00000
  Ni3 Ni 0.70400 0.23642 0.23642 1.00000
  Ni4 Ni 0.50000 0.00000 0.50000 1.00000
  Ni5 Ni 0.29600 0.53242 0.53242 1.00000
  Ni6 Ni 0.50000 0.50000 0.00000 1.00000
  As1 As 0.00000 0.12874 0.55719 1.00000
  As2 As 0.57155 0.44281 0.44281 1.00000
  As3 As 0.00000 0.55719 0.12874 1.00000
  As4 As 0.42845 0.87126 0.87126 1.00000
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