Pu(Ga2Ni)4

Alexandria ALEX

Alex-ID: agm006076331 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Pu(Ga2Ni)4

Alex-ID

agm006076331

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

192.23

Å³

晶胞参数 a

5.1255

晶胞参数 b

6.6387

晶胞参数 c

6.6387

α 角

81.43

β 角

67.29

γ 角

67.29

组成

元素组成（原子分数）

组成信息

化学式

Pu(Ga2Ni)4

1.00 · 7.7%

8.00 · 61.5%

4.00 · 30.8%

能量与稳定性

凸包上方能量

0.0460

eV/atom

形成能

-0.3699

eV/atom

校正后总能量

-66.5106

原始总能量

-66.5106

电子结构

间接带隙

0.0000

直接带隙

0.0006

费米能级态密度

11.5724

总磁矩

5.6112

μB

其他信息

原型 ID

AB4C8_2_spg139

分解产物

PuGa4Ni Pu4Ga20Ni11 Ga3Ni2

计算时间

2023-08-30 15:45:58.727005

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: agm006076331).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006076331
data_agm006076331
_cell_length_a     5.12546
_cell_length_b     6.63874
_cell_length_c     6.63874
_cell_angle_alpha  81.43006
_cell_angle_beta   67.29251
_cell_angle_gamma  67.29252
_cell_volume       192.23173
_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
  Ga1 Ga 0.00000 0.34293 0.65707 1.00000
  Ga2 Ga 1.00000 0.65707 0.34293 1.00000
  Ga3 Ga 0.34293 0.65707 0.65707 1.00000
  Ga4 Ga 0.65707 0.34293 0.34293 1.00000
  Ga5 Ga 0.50000 0.77888 0.22112 1.00000
  Ga6 Ga 0.50000 0.22112 0.77888 1.00000
  Ga7 Ga 0.27888 0.22112 0.22112 1.00000
  Ga8 Ga 0.72112 0.77888 0.77888 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Ni4 Ni 0.50000 0.50000 0.00000 1.00000

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