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Pu3Al3TcPt2

Alexandria ALEX

Alex-ID: agm031889348 · 空间群: P-62m (#189)

基础信息

化学式
Pu3Al3TcPt2
Alex-ID
agm031889348
元素数
4
位点数
9
空间群
P-62m (#189)
晶系
hexagonal
体积
176.33
ų
晶胞参数 a
6.7979
Å
晶胞参数 b
6.7979
Å
晶胞参数 c
4.4060
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pu3Al3TcPt2
Pu
3.00 · 33.3%
Al
3.00 · 33.3%
Tc
1.00 · 11.1%
Pt
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0436
eV/atom
形成能
-0.6177
eV/atom
校正后总能量
-82.3337
eV
原始总能量
-82.3337
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
25.2955
总磁矩
15.5288
μB

其他信息

原型 ID

AB2C3D3_0_spg189

分解产物

Pu2Al3Pt PuAlPt AlTc2 Pu

计算时间

2024-10-16 02:53:27.742173

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: agm031889348).

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 agm031889348
data_agm031889348
_cell_length_a     6.79792
_cell_length_b     6.79792
_cell_length_c     4.40602
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       176.33119
_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 0.59025 0.50000 1.00000
  Pu2 Pu 0.59025 0.00000 0.50000 1.00000
  Pu3 Pu 0.40975 0.40975 0.50000 1.00000
  Al1 Al 0.76409 0.76409 0.00000 1.00000
  Al2 Al 0.23591 0.00000 0.00000 1.00000
  Al3 Al 0.00000 0.23591 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.33333 0.66667 0.00000 1.00000
  Pt2 Pt 0.66667 0.33333 0.00000 1.00000
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