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Pu2Ge5Au12

Alexandria ALEX

Alex-ID: agm005676506 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Pu2Ge5Au12
Alex-ID
agm005676506
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
381.51
ų
晶胞参数 a
7.2865
Å
晶胞参数 b
7.2865
Å
晶胞参数 c
7.2865
Å
α 角
84.32
°
β 角
84.32
°
γ 角
84.32
°

组成

元素组成（原子分数）
组成信息
化学式
Pu2Ge5Au12
Pu
2.00 · 10.5%
Ge
5.00 · 26.3%
Au
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0901
eV/atom
形成能
-0.0780
eV/atom
校正后总能量
-92.5602
eV
原始总能量
-92.5602
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
38.0657
总磁矩
11.5099
μB

其他信息

原型 ID

A2B5C12_0_spg166

分解产物

Pu3Ge4Au7 Au Ge

计算时间

2023-06-27 12:31:58.416537

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: agm005676506).

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 agm005676506
data_agm005676506
_cell_length_a     7.28645
_cell_length_b     7.28645
_cell_length_c     7.28645
_cell_angle_alpha  84.31912
_cell_angle_beta   84.31913
_cell_angle_gamma  84.31912
_cell_volume       381.50746
_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 0.66279 0.66279 0.66279 1.00000
  Pu2 Pu 0.33721 0.33721 0.33721 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Ge2 Ge 0.00000 0.50000 0.00000 1.00000
  Ge3 Ge 0.50000 0.00000 0.00000 1.00000
  Ge4 Ge 0.90205 0.90205 0.90205 1.00000
  Ge5 Ge 0.09795 0.09795 0.09795 1.00000
  Au1 Au 0.31212 0.68788 1.00000 1.00000
  Au2 Au 0.68788 1.00000 0.31212 1.00000
  Au3 Au 0.00000 0.31212 0.68788 1.00000
  Au4 Au 0.68788 0.31212 0.00000 1.00000
  Au5 Au 0.31212 0.00000 0.68788 1.00000
  Au6 Au 1.00000 0.68788 0.31212 1.00000
  Au7 Au 0.34560 0.34560 0.84261 1.00000
  Au8 Au 0.34560 0.84261 0.34560 1.00000
  Au9 Au 0.84261 0.34560 0.34560 1.00000
  Au10 Au 0.65440 0.15739 0.65440 1.00000
  Au11 Au 0.65440 0.65440 0.15739 1.00000
  Au12 Au 0.15739 0.65440 0.65440 1.00000
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