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PuCuPt

Alexandria ALEX

Alex-ID: agm003604331 · 空间群: Imm2 (#44)

基础信息

化学式
PuCuPt
Alex-ID
agm003604331
元素数
3
位点数
9
空间群
Imm2 (#44)
晶系
orthorhombic
体积
186.33
ų
晶胞参数 a
4.3148
Å
晶胞参数 b
6.5430
Å
晶胞参数 c
7.6758
Å
α 角
115.23
°
β 角
106.32
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PuCuPt
Pu
3.00 · 33.3%
Cu
3.00 · 33.3%
Pt
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.2965
eV/atom
形成能
-0.2189
eV/atom
校正后总能量
-75.7102
eV
原始总能量
-75.7102
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0088
eV
费米能级态密度
32.6574
总磁矩
16.5762
μB

其他信息

原型 ID

ABC_2710_spg44

分解产物

Cu PuPt

计算时间

2022-03-06 18:46:25.224055

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: agm003604331).

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 agm003604331
data_agm003604331
_cell_length_a     4.31476
_cell_length_b     6.54297
_cell_length_c     7.67585
_cell_angle_alpha  115.22695
_cell_angle_beta   106.32352
_cell_angle_gamma  90.00000
_cell_volume       186.33055
_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 0.65188 0.28789 0.30376 1.00000
  Pu2 Pu 0.34812 0.98414 0.69624 1.00000
  Pu3 Pu 1.00000 0.76619 1.00000 1.00000
  Cu1 Cu 1.00000 0.21433 1.00000 1.00000
  Cu2 Cu 0.31907 0.48840 0.63814 1.00000
  Cu3 Cu 0.68093 0.85026 0.36186 1.00000
  Pt1 Pt 0.50000 0.48213 0.00000 1.00000
  Pt2 Pt 0.83788 0.27014 0.67577 1.00000
  Pt3 Pt 0.16212 0.59437 0.32423 1.00000
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