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Pu4Ga2Pt5

Alexandria ALEX

Alex-ID: agm005657402 · 空间群: P2/m (#10)

基础信息

化学式
Pu4Ga2Pt5
Alex-ID
agm005657402
元素数
3
位点数
11
空间群
P2/m (#10)
晶系
monoclinic
体积
234.09
ų
晶胞参数 a
3.9099
Å
晶胞参数 b
7.2460
Å
晶胞参数 c
8.2651
Å
α 角
88.58
°
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
Pu4Ga2Pt5
Pu
4.00 · 36.4%
Ga
2.00 · 18.2%
Pt
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.1313
eV/atom
形成能
-0.6805
eV/atom
校正后总能量
-101.3115
eV
原始总能量
-101.3115
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
44.9317
总磁矩
21.4477
μB

其他信息

原型 ID

A2B4C5_206_spg10

分解产物

Pu2GaPt3 PuGaPt PuPt

计算时间

2023-06-21 15:33:12.461343

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: agm005657402).

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 agm005657402
data_agm005657402
_cell_length_a     3.90993
_cell_length_b     7.24599
_cell_length_c     8.26514
_cell_angle_alpha  88.58120
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.09076
_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 0.72243 0.63749 1.00000
  Pu2 Pu 0.50000 0.23504 0.87908 1.00000
  Pu3 Pu 0.50000 0.27757 0.36251 1.00000
  Pu4 Pu 0.50000 0.76496 0.12092 1.00000
  Ga1 Ga 0.00000 0.08094 0.62846 1.00000
  Ga2 Ga 0.00000 0.91906 0.37154 1.00000
  Pt1 Pt 0.00000 0.57524 0.34155 1.00000
  Pt2 Pt 0.00000 0.13157 0.12788 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000
  Pt4 Pt 0.00000 0.86843 0.87212 1.00000
  Pt5 Pt 0.00000 0.42476 0.65845 1.00000
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