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Pu(Pa3Pt4)2

Alexandria ALEX

Alex-ID: agm072936610 · 空间群: R-3 (#148)

基础信息

化学式
Pu(Pa3Pt4)2
Alex-ID
agm072936610
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
337.46
ų
晶胞参数 a
7.2856
Å
晶胞参数 b
7.2856
Å
晶胞参数 c
7.2856
Å
α 角
71.48
°
β 角
71.48
°
γ 角
71.48
°

组成

元素组成(原子分数)
组成信息
化学式
Pu(Pa3Pt4)2
Pu
1.00 · 6.7%
Pa
6.00 · 40.0%
Pt
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1648
eV/atom
形成能
-0.7590
eV/atom
校正后总能量
-131.4138
eV
原始总能量
-131.4138
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0054
eV
费米能级态密度
25.5230
总磁矩
5.5340
μB

其他信息

原型 ID

AB6C8_0_spg148

分解产物

Pa3Pt4 PaPt PuPaPt2

计算时间

2024-10-07 05:17:49.614084

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: agm072936610).

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 agm072936610
data_agm072936610
_cell_length_a     7.28564
_cell_length_b     7.28564
_cell_length_c     7.28564
_cell_angle_alpha  71.48219
_cell_angle_beta   71.48219
_cell_angle_gamma  71.48219
_cell_volume       337.46487
_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
  Pa1 Pa 0.13623 0.65101 0.41845 1.00000
  Pa2 Pa 0.41845 0.13623 0.65101 1.00000
  Pa3 Pa 0.65101 0.41845 0.13623 1.00000
  Pa4 Pa 0.86377 0.34899 0.58155 1.00000
  Pa5 Pa 0.58155 0.86377 0.34899 1.00000
  Pa6 Pa 0.34899 0.58155 0.86377 1.00000
  Pt1 Pt 0.28303 0.28303 0.28303 1.00000
  Pt2 Pt 0.71697 0.71697 0.71697 1.00000
  Pt3 Pt 0.83298 0.06729 0.40962 1.00000
  Pt4 Pt 0.40962 0.83298 0.06729 1.00000
  Pt5 Pt 0.06729 0.40962 0.83298 1.00000
  Pt6 Pt 0.16702 0.93271 0.59038 1.00000
  Pt7 Pt 0.59038 0.16702 0.93271 1.00000
  Pt8 Pt 0.93271 0.59038 0.16702 1.00000
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