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Pu2Ge6IrPt

Alexandria ALEX

Alex-ID: agm004940552 · 空间群: R-3m (#166)

基础信息

化学式
Pu2Ge6IrPt
Alex-ID
agm004940552
元素数
4
位点数
20
空间群
R-3m (#166)
晶系
trigonal
体积
425.14
ų
晶胞参数 a
6.0775
Å
晶胞参数 b
6.0775
Å
晶胞参数 c
13.7460
Å
α 角
77.23
°
β 角
77.23
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2Ge6IrPt
Pu
4.00 · 20.0%
Ge
12.00 · 60.0%
Ir
2.00 · 10.0%
Pt
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.2687
eV/atom
形成能
-0.2255
eV/atom
校正后总能量
-147.1436
eV
原始总能量
-147.1436
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
30.1580
总磁矩
22.1651
μB

其他信息

原型 ID

ABC2D6_394_spg166

分解产物

PuGe3 Pu(Ge2Pt)2 Pu(Ge2Ir)2 Pu3(Ge3Pt2)2

计算时间

2022-07-23 11:53:05.490846

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: agm004940552).

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 agm004940552
data_agm004940552
_cell_length_a     6.07754
_cell_length_b     6.07754
_cell_length_c     13.74601
_cell_angle_alpha  77.22838
_cell_angle_beta   77.22838
_cell_angle_gamma  60.00000
_cell_volume       425.13894
_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 0.87429 0.87429 0.37714 1.00000
  Pu2 Pu 0.12571 0.12571 0.62286 1.00000
  Pu3 Pu 0.72495 0.72495 0.82514 1.00000
  Pu4 Pu 0.27505 0.27505 0.17486 1.00000
  Ge1 Ge 0.92353 0.34660 0.38327 1.00000
  Ge2 Ge 0.34660 0.92353 0.38327 1.00000
  Ge3 Ge 0.34660 0.34660 0.38327 1.00000
  Ge4 Ge 0.07647 0.65340 0.61673 1.00000
  Ge5 Ge 0.65340 0.07647 0.61673 1.00000
  Ge6 Ge 0.65340 0.65340 0.61673 1.00000
  Ge7 Ge 0.77070 0.19354 0.84222 1.00000
  Ge8 Ge 0.19354 0.77070 0.84222 1.00000
  Ge9 Ge 0.19354 0.19354 0.84222 1.00000
  Ge10 Ge 0.22930 0.80646 0.15778 1.00000
  Ge11 Ge 0.80646 0.22930 0.15778 1.00000
  Ge12 Ge 0.80646 0.80646 0.15778 1.00000
  Ir1 Ir 0.57932 0.57932 0.26205 1.00000
  Ir2 Ir 0.42068 0.42068 0.73795 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
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