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Pu2PtPb

Alexandria ALEX

Alex-ID: agm005657225 · 空间群: P4/mmm (#123)

基础信息

化学式
Pu2PtPb
Alex-ID
agm005657225
元素数
3
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
200.00
ų
晶胞参数 a
3.4995
Å
晶胞参数 b
6.9983
Å
晶胞参数 c
8.1665
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
Pu2PtPb
Pu
4.00 · 50.0%
Pt
2.00 · 25.0%
Pb
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0140
eV/atom
形成能
-0.4585
eV/atom
校正后总能量
-80.5886
eV
原始总能量
-80.5886
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
32.3527
总磁矩
22.0928
μB

其他信息

原型 ID

ABC2_912_spg123

分解产物

PuPt PuPb

计算时间

2023-07-13 08:35:54.558099

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: agm005657225).

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 agm005657225
data_agm005657225
_cell_length_a     3.49945
_cell_length_b     6.99830
_cell_length_c     8.16654
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.00004
_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 0.50000 0.99984 0.21069 1.00000
  Pu2 Pu 0.50000 0.00016 0.78931 1.00000
  Pu3 Pu 0.50000 0.49984 0.78931 1.00000
  Pu4 Pu 0.50000 0.50016 0.21069 1.00000
  Pt1 Pt 0.00000 0.25000 0.00028 1.00000
  Pt2 Pt 0.00000 0.75000 0.99972 1.00000
  Pb1 Pb 0.00000 0.25000 0.49993 1.00000
  Pb2 Pb 0.00000 0.75000 0.50007 1.00000
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