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Pu5Ga2Ge5

Alexandria ALEX

Alex-ID: agm005659830 · 空间群: C2/m (#12)

基础信息

化学式
Pu5Ga2Ge5
Alex-ID
agm005659830
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
258.56
ų
晶胞参数 a
4.4782
Å
晶胞参数 b
7.8653
Å
晶胞参数 c
8.0983
Å
α 角
75.92
°
β 角
73.95
°
γ 角
73.46
°

组成

元素组成(原子分数)
组成信息
化学式
Pu5Ga2Ge5
Pu
5.00 · 41.7%
Ga
2.00 · 16.7%
Ge
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0613
eV/atom
形成能
-0.3754
eV/atom
校正后总能量
-105.3102
eV
原始总能量
-105.3102
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0041
eV
费米能级态密度
37.2716
总磁矩
-16.7685
μB

其他信息

原型 ID

A2B5C5_18_spg12

分解产物

Pu3Ge5 PuGa3 PuGe

计算时间

2023-06-19 02:14:25.692466

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: agm005659830).

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 agm005659830
data_agm005659830
_cell_length_a     4.47819
_cell_length_b     7.86535
_cell_length_c     8.09835
_cell_angle_alpha  75.92077
_cell_angle_beta   73.94929
_cell_angle_gamma  73.46037
_cell_volume       258.55638
_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 0.50000 0.50000 1.00000
  Pu2 Pu 0.40221 0.27108 0.92450 1.00000
  Pu3 Pu 0.31145 0.04332 0.33379 1.00000
  Pu4 Pu 0.68855 0.95668 0.66621 1.00000
  Pu5 Pu 0.59779 0.72892 0.07550 1.00000
  Ga1 Ga 0.85106 0.52969 0.76820 1.00000
  Ga2 Ga 0.14894 0.47031 0.23180 1.00000
  Ge1 Ge 0.93868 0.76436 0.35828 1.00000
  Ge2 Ge 0.24367 0.69414 0.81852 1.00000
  Ge3 Ge 0.75633 0.30586 0.18148 1.00000
  Ge4 Ge 0.06132 0.23564 0.64172 1.00000
  Ge5 Ge 0.00000 0.00000 0.00000 1.00000
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