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Pu10Ge5Pd

Alexandria ALEX

Alex-ID: agm022694643 · 空间群: Fmm2 (#42)

基础信息

化学式
Pu10Ge5Pd
Alex-ID
agm022694643
元素数
3
位点数
16
空间群
Fmm2 (#42)
晶系
orthorhombic
体积
364.58
ų
晶胞参数 a
8.1686
Å
晶胞参数 b
8.1195
Å
晶胞参数 c
7.8008
Å
α 角
61.70
°
β 角
61.07
°
γ 角
57.23
°

组成

元素组成(原子分数)
组成信息
化学式
Pu10Ge5Pd
Pu
10.00 · 62.5%
Ge
5.00 · 31.3%
Pd
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0951
eV/atom
形成能
-0.3107
eV/atom
校正后总能量
-176.5707
eV
原始总能量
-176.5707
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
66.4849
总磁矩
-10.9085
μB

其他信息

原型 ID

AB5C10_1_spg42

分解产物

Pu2GePd3 Pu5Ge3 Pu

计算时间

2024-11-01 23:30:33.671367

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: agm022694643).

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 agm022694643
data_agm022694643
_cell_length_a     8.16863
_cell_length_b     8.11946
_cell_length_c     7.80085
_cell_angle_alpha  61.70199
_cell_angle_beta   61.06793
_cell_angle_gamma  57.23008
_cell_volume       364.57717
_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 0.49853 0.50147 0.01729 1.00000
  Pu2 Pu 0.98271 0.01729 0.50147 1.00000
  Pu3 Pu 0.82850 0.49153 0.17150 1.00000
  Pu4 Pu 0.51179 0.84613 0.48821 1.00000
  Pu5 Pu 0.32319 0.97900 0.01880 1.00000
  Pu6 Pu 0.98120 0.32099 0.67681 1.00000
  Pu7 Pu 0.15387 0.48821 0.84613 1.00000
  Pu8 Pu 0.50847 0.17150 0.49153 1.00000
  Pu9 Pu 0.67901 0.01880 0.97900 1.00000
  Pu10 Pu 0.02100 0.67681 0.32099 1.00000
  Ge1 Ge 0.74962 0.75038 0.75038 1.00000
  Ge2 Ge 0.24962 0.25038 0.25038 1.00000
  Ge3 Ge 0.14613 0.85387 0.85387 1.00000
  Ge4 Ge 0.36676 0.63324 0.39034 1.00000
  Ge5 Ge 0.60966 0.39034 0.63324 1.00000
  Pd1 Pd 0.88994 0.11006 0.11006 1.00000
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