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Pu3Ga9Au2

Alexandria ALEX

Alex-ID: agm005604175 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Pu3Ga9Au2
Alex-ID
agm005604175
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
273.17
ų
晶胞参数 a
4.3829
Å
晶胞参数 b
8.3398
Å
晶胞参数 c
8.3398
Å
α 角
71.26
°
β 角
74.77
°
γ 角
74.77
°

组成

元素组成（原子分数）
组成信息
化学式
Pu3Ga9Au2
Pu
3.00 · 21.4%
Ga
9.00 · 64.3%
Au
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0384
eV/atom
形成能
-0.3579
eV/atom
校正后总能量
-81.8256
eV
原始总能量
-81.8256
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
30.6400
总磁矩
17.0771
μB

其他信息

原型 ID

A2B3C9_15_spg71

分解产物

Pu2Ga5Au3 Pu4Ga12Au Pu(Ga2Au)2

计算时间

2023-06-14 03:18:14.838747

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: agm005604175).

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 agm005604175
data_agm005604175
_cell_length_a     4.38294
_cell_length_b     8.33978
_cell_length_c     8.33978
_cell_angle_alpha  71.25592
_cell_angle_beta   74.76533
_cell_angle_gamma  74.76534
_cell_volume       273.17244
_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 0.69631 0.30369 0.30369 1.00000
  Pu3 Pu 0.30369 0.69631 0.69631 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.66007 0.96960 0.71026 1.00000
  Ga3 Ga 0.33993 0.03040 0.28974 1.00000
  Ga4 Ga 0.66007 0.71026 0.96960 1.00000
  Ga5 Ga 0.33993 0.28974 0.03040 1.00000
  Ga6 Ga 0.85630 0.86605 0.42136 1.00000
  Ga7 Ga 0.14370 0.13395 0.57864 1.00000
  Ga8 Ga 0.85630 0.42136 0.86605 1.00000
  Ga9 Ga 0.14370 0.57864 0.13395 1.00000
  Au1 Au 0.50000 0.30059 0.69941 1.00000
  Au2 Au 0.50000 0.69941 0.30059 1.00000
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