Pu2Fe2Ge5Rh

Alexandria ALEX

Alex-ID: agm042856808 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Pu2Fe2Ge5Rh

Alex-ID

agm042856808

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

340.45

Å³

晶胞参数 a

5.7794

晶胞参数 b

8.3076

晶胞参数 c

8.3076

α 角

93.79

β 角

110.73

γ 角

110.73

组成

元素组成（原子分数）

组成信息

化学式

Pu2Fe2Ge5Rh

4.00 · 20.0%

10.00 · 50.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.4200

eV/atom

校正后总能量

-160.4554

原始总能量

-160.4554

电子结构

间接带隙

0.0000

直接带隙

0.0027

费米能级态密度

42.9202

总磁矩

17.3528

μB

其他信息

原型 ID

AB2C2D5_56_spg15

分解产物

Pu2Fe2Ge5Rh

计算时间

2025-03-11 06:19:23

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: agm042856808).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm042856808
data_agm042856808
_cell_length_a     5.77943
_cell_length_b     8.30764
_cell_length_c     8.30756
_cell_angle_alpha  93.78795
_cell_angle_beta   110.72970
_cell_angle_gamma  110.72940
_cell_volume       340.45055
_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 0.77109 0.13194 0.41652 1.00000
  Pu2 Pu 0.72892 0.58348 0.86809 1.00000
  Pu3 Pu 0.22891 0.86806 0.58348 1.00000
  Pu4 Pu 0.27108 0.41652 0.13191 1.00000
  Fe1 Fe 0.55889 0.73112 0.44310 1.00000
  Fe2 Fe 0.94108 0.55693 0.26885 1.00000
  Fe3 Fe 0.44111 0.26888 0.55690 1.00000
  Fe4 Fe 0.05892 0.44307 0.73115 1.00000
  Ge1 Ge 0.82260 0.91136 0.72473 1.00000
  Ge2 Ge 0.67736 0.27525 0.08863 1.00000
  Ge3 Ge 0.17740 0.08864 0.27527 1.00000
  Ge4 Ge 0.32264 0.72475 0.91137 1.00000
  Ge5 Ge 0.24997 0.49132 0.50867 1.00000
  Ge6 Ge 0.75003 0.50868 0.49133 1.00000
  Ge7 Ge 0.25004 0.79137 0.20870 1.00000
  Ge8 Ge 0.74996 0.20863 0.79130 1.00000
  Ge9 Ge 0.25000 0.22167 0.77827 1.00000
  Ge10 Ge 0.75000 0.77833 0.22173 1.00000
  Rh1 Rh 0.24999 0.00076 0.99923 1.00000
  Rh2 Rh 0.75001 0.99924 0.00077 1.00000

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