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Pu3PaGa4

Alexandria ALEX

Alex-ID: agm005990850 · 空间群: Pmmm (#47)

基础信息

化学式
Pu3PaGa4
Alex-ID
agm005990850
元素数
3
位点数
8
空间群
Pmmm (#47)
晶系
orthorhombic
体积
169.41
ų
晶胞参数 a
4.4040
Å
晶胞参数 b
4.3909
Å
晶胞参数 c
8.7605
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pu3PaGa4
Pa
1.00 · 12.5%
Ga
4.00 · 50.0%
Pu
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.0421
eV/atom
形成能
-0.2798
eV/atom
校正后总能量
-66.8500
eV
原始总能量
-66.8500
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
22.1045
总磁矩
-5.8990
μB

其他信息

原型 ID

AB3C4_472_spg115

分解产物

PuPaGa4 Pa7Ga PuGa

计算时间

2023-09-25 07:47:18.685799

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: agm005990850).

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 agm005990850
data_agm005990850
_cell_length_a     4.40399
_cell_length_b     4.39093
_cell_length_c     8.76051
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.40710
_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
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.74646 1.00000
  Ga3 Ga 0.00000 0.00000 0.00000 1.00000
  Ga4 Ga 0.00000 0.50000 0.25354 1.00000
  Pu1 Pu 0.50000 0.00000 0.23629 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.50000 0.00000 0.76371 1.00000
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