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Pr5Pt2Au5

Alexandria ALEX

Alex-ID: agm005665592 · 空间群: C2/m (#12)

基础信息

化学式
Pr5Pt2Au5
Alex-ID
agm005665592
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
305.59
ų
晶胞参数 a
4.2050
Å
晶胞参数 b
8.7086
Å
晶胞参数 c
8.8597
Å
α 角
88.94
°
β 角
76.27
°
γ 角
76.03
°

组成

元素组成(原子分数)
组成信息
化学式
Pr5Pt2Au5
Pr
5.00 · 41.7%
Pt
2.00 · 16.7%
Au
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0442
eV/atom
形成能
-0.8325
eV/atom
校正后总能量
-62.4729
eV
原始总能量
-62.4729
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0594
eV
费米能级态密度
7.4402
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_26_spg12

分解产物

PrAu2 PrPt PrAu

计算时间

2023-06-19 05:55:48.088644

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: agm005665592).

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 agm005665592
data_agm005665592
_cell_length_a     4.20502
_cell_length_b     8.70855
_cell_length_c     8.85971
_cell_angle_alpha  88.94461
_cell_angle_beta   76.27210
_cell_angle_gamma  76.02902
_cell_volume       305.58763
_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
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.69851 0.69534 0.90764 1.00000
  Pr3 Pr 0.37979 0.92545 0.31498 1.00000
  Pr4 Pr 0.62021 0.07455 0.68502 1.00000
  Pr5 Pr 0.30149 0.30466 0.09236 1.00000
  Pt1 Pt 0.37726 0.49035 0.75514 1.00000
  Pt2 Pt 0.62274 0.50965 0.24486 1.00000
  Au1 Au 0.71975 0.20177 0.35873 1.00000
  Au2 Au 0.93818 0.29411 0.82953 1.00000
  Au3 Au 0.06182 0.70589 0.17047 1.00000
  Au4 Au 0.28025 0.79823 0.64127 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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