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Pu3Zn7Ge4

Alexandria ALEX

Alex-ID: agm005693661 · 空间群: C2/m (#12)

基础信息

化学式
Pu3Zn7Ge4
Alex-ID
agm005693661
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
259.94
ų
晶胞参数 a
4.3411
Å
晶胞参数 b
8.1081
Å
晶胞参数 c
8.3163
Å
α 角
69.73
°
β 角
74.87
°
γ 角
74.47
°

组成

元素组成(原子分数)
组成信息
化学式
Pu3Zn7Ge4
Pu
3.00 · 21.4%
Zn
7.00 · 50.0%
Ge
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0226
eV/atom
形成能
-0.2470
eV/atom
校正后总能量
-73.8702
eV
原始总能量
-73.8702
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
28.4502
总磁矩
17.0310
μB

其他信息

原型 ID

A3B4C7_8_spg12

分解产物

Pu3Ge5 Pu2Zn17 PuGe3

计算时间

2023-06-29 18:36:53.951661

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: agm005693661).

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 agm005693661
data_agm005693661
_cell_length_a     4.34106
_cell_length_b     8.10807
_cell_length_c     8.31631
_cell_angle_alpha  69.72657
_cell_angle_beta   74.87079
_cell_angle_gamma  74.47255
_cell_volume       259.93518
_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 0.29535 0.20084 0.20846 1.00000
  Pu2 Pu 0.70465 0.79916 0.79154 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.34292 0.80315 0.51101 1.00000
  Zn2 Zn 0.49474 0.18629 0.82423 1.00000
  Zn3 Zn 0.85439 0.36170 0.92953 1.00000
  Zn4 Zn 0.65708 0.19685 0.48899 1.00000
  Zn5 Zn 0.14561 0.63830 0.07047 1.00000
  Zn6 Zn 0.00000 0.00000 0.00000 1.00000
  Zn7 Zn 0.50526 0.81371 0.17577 1.00000
  Ge1 Ge 0.65215 0.47341 0.22228 1.00000
  Ge2 Ge 0.34784 0.52659 0.77772 1.00000
  Ge3 Ge 0.86280 0.91975 0.35465 1.00000
  Ge4 Ge 0.13720 0.08025 0.64535 1.00000
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