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PuPPt3

Alexandria ALEX

Alex-ID: agm017672232 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
PuPPt3
Alex-ID
agm017672232
元素数
3
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
179.70
ų
晶胞参数 a
6.1715
Å
晶胞参数 b
6.1715
Å
晶胞参数 c
5.8148
Å
α 角
90.00
°
β 角
90.00
°
γ 角
125.77
°

组成

元素组成（原子分数）
组成信息
化学式
PuPPt3
Pu
2.00 · 20.0%
P
2.00 · 20.0%
Pt
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0269
eV/atom
形成能
-0.7608
eV/atom
校正后总能量
-83.6202
eV
原始总能量
-83.6202
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0048
eV
费米能级态密度
20.9113
总磁矩
10.2306
μB

其他信息

原型 ID

ABC3_274_spg63

分解产物

PuPPt3

计算时间

2024-11-13 11:31:23.137513

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: agm017672232).

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 agm017672232
data_agm017672232
_cell_length_a     6.17153
_cell_length_b     6.17153
_cell_length_c     5.81477
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  125.76674
_cell_volume       179.70292
_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 0.25080 0.74920 0.75000 1.00000
  Pu2 Pu 0.74920 0.25080 0.25000 1.00000
  P1 P 0.38690 0.61310 0.25000 1.00000
  P2 P 0.61310 0.38690 0.75000 1.00000
  Pt1 Pt 0.18119 0.81881 0.25000 1.00000
  Pt2 Pt 0.81881 0.18119 0.75000 1.00000
  Pt3 Pt 0.24500 0.24500 0.50000 1.00000
  Pt4 Pt 0.24500 0.24500 0.00000 1.00000
  Pt5 Pt 0.75500 0.75500 0.00000 1.00000
  Pt6 Pt 0.75500 0.75500 0.50000 1.00000
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