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PuPt4

Alexandria ALEX

Alex-ID: agm005282946 · 空间群: Cmmm (#65)

基础信息

化学式
PuPt4
Alex-ID
agm005282946
元素数
2
位点数
5
空间群
Cmmm (#65)
晶系
orthorhombic
体积
99.64
ų
晶胞参数 a
5.0221
Å
晶胞参数 b
5.0221
Å
晶胞参数 c
4.3576
Å
α 角
90.00
°
β 角
90.00
°
γ 角
114.96
°

组成

元素组成(原子分数)
组成信息
化学式
PuPt4
Pu
1.00 · 20.0%
Pt
4.00 · 80.0%

能量与稳定性

凸包上方能量
0.1962
eV/atom
形成能
-0.3621
eV/atom
校正后总能量
-40.4945
eV
原始总能量
-40.4945
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
12.9147
总磁矩
4.5192
μB

其他信息

原型 ID

AB4_576_spg65

分解产物

PuPt3 PuPt5

计算时间

2023-04-20 20:13:54.596417

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: agm005282946).

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 agm005282946
data_agm005282946
_cell_length_a     5.02214
_cell_length_b     5.02214
_cell_length_c     4.35762
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.96302
_cell_volume       99.63965
_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
  Pt1 Pt 0.65806 0.34194 0.00000 1.00000
  Pt2 Pt 0.34194 0.65806 0.00000 1.00000
  Pt3 Pt 0.00000 0.50000 0.50000 1.00000
  Pt4 Pt 0.50000 0.00000 0.50000 1.00000
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