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Pu3Zn2Ga9

Alexandria ALEX

Alex-ID: agm005604109 · 空间群: Immm (#71)

基础信息

化学式
Pu3Zn2Ga9
Alex-ID
agm005604109
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
267.98
ų
晶胞参数 a
4.2794
Å
晶胞参数 b
8.2921
Å
晶胞参数 c
8.2921
Å
α 角
74.27
°
β 角
75.05
°
γ 角
75.05
°

组成

元素组成(原子分数)
组成信息
化学式
Pu3Zn2Ga9
Pu
3.00 · 21.4%
Zn
2.00 · 14.3%
Ga
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.0455
eV/atom
形成能
-0.2894
eV/atom
校正后总能量
-76.8677
eV
原始总能量
-76.8677
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0024
eV
费米能级态密度
36.4558
总磁矩
-5.4727
μB

其他信息

原型 ID

A2B3C9_15_spg71

分解产物

PuGa3 Zn

计算时间

2023-06-15 06:24:16.184205

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: agm005604109).

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 agm005604109
data_agm005604109
_cell_length_a     4.27944
_cell_length_b     8.29213
_cell_length_c     8.29213
_cell_angle_alpha  74.26582
_cell_angle_beta   75.04583
_cell_angle_gamma  75.04582
_cell_volume       267.97986
_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
  Pu2 Pu 0.68967 0.31032 0.31032 1.00000
  Pu3 Pu 0.31033 0.68968 0.68968 1.00000
  Zn1 Zn 0.50000 0.29697 0.70303 1.00000
  Zn2 Zn 0.50000 0.70303 0.29697 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.65636 0.97184 0.71544 1.00000
  Ga3 Ga 0.34364 0.02816 0.28456 1.00000
  Ga4 Ga 0.65636 0.71544 0.97184 1.00000
  Ga5 Ga 0.34364 0.28456 0.02816 1.00000
  Ga6 Ga 0.85687 0.86671 0.41955 1.00000
  Ga7 Ga 0.14313 0.13329 0.58045 1.00000
  Ga8 Ga 0.85687 0.41955 0.86671 1.00000
  Ga9 Ga 0.14313 0.58045 0.13329 1.00000
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