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Pu4PtRh

Alexandria ALEX

Alex-ID: agm005850549 · 空间群: P4/mmm (#123)

基础信息

化学式
Pu4PtRh
Alex-ID
agm005850549
元素数
3
位点数
6
空间群
P4/mmm (#123)
晶系
tetragonal
体积
157.79
ų
晶胞参数 a
4.8068
Å
晶胞参数 b
4.8068
Å
晶胞参数 c
6.8295
Å
α 角
90.49
°
β 角
90.49
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
Pu4PtRh
Pu
4.00 · 66.7%
Pt
1.00 · 16.7%
Rh
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.1567
eV/atom
形成能
-0.2676
eV/atom
校正后总能量
-72.3729
eV
原始总能量
-72.3729
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
24.7806
总磁矩
22.7254
μB

其他信息

原型 ID

ABC4_169_spg123

分解产物

Pu4Pt3 Pu5PtRh2 Pu

计算时间

2023-07-31 04:41:51.184452

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: agm005850549).

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 agm005850549
data_agm005850549
_cell_length_a     4.80682
_cell_length_b     4.80682
_cell_length_c     6.82949
_cell_angle_alpha  90.48589
_cell_angle_beta   90.48590
_cell_angle_gamma  89.98368
_cell_volume       157.78719
_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 0.49978 0.50184 0.25467 1.00000
  Pu2 Pu 0.00184 0.99978 0.25467 1.00000
  Pu3 Pu 0.99816 0.00022 0.74533 1.00000
  Pu4 Pu 0.50022 0.49816 0.74533 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
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