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Pr4Er5Pu

Alexandria ALEX

Alex-ID: agm006075868 · 空间群: C2/m (#12)

基础信息

化学式
Pr4Er5Pu
Alex-ID
agm006075868
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
343.11
ų
晶胞参数 a
5.3903
Å
晶胞参数 b
8.4302
Å
晶胞参数 c
9.3216
Å
α 角
120.68
°
β 角
106.81
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr4Er5Pu
Pr
4.00 · 40.0%
Er
5.00 · 50.0%
Pu
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.3106
eV/atom
形成能
0.3088
eV/atom
校正后总能量
-53.1941
eV
原始总能量
-53.1941
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
18.0163
总磁矩
-5.8130
μB

其他信息

原型 ID

AB4C5_449_spg12

分解产物

Pr2Er7 Pr Pu

计算时间

2023-10-18 06:10:30

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: agm006075868).

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 agm006075868
data_agm006075868
_cell_length_a     5.39029
_cell_length_b     8.43023
_cell_length_c     9.32156
_cell_angle_alpha  120.67598
_cell_angle_beta   106.80592
_cell_angle_gamma  89.99999
_cell_volume       343.10828
_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
  Pr1 Pr 0.32411 0.04832 0.64822 1.00000
  Pr2 Pr 0.98192 0.18407 0.96385 1.00000
  Pr3 Pr 0.67589 0.95168 0.35178 1.00000
  Pr4 Pr 0.01808 0.81593 0.03615 1.00000
  Er1 Er 0.85614 0.36889 0.71227 1.00000
  Er2 Er 0.78830 0.69857 0.57659 1.00000
  Er3 Er 0.21170 0.30143 0.42341 1.00000
  Er4 Er 0.50000 0.50000 0.00000 1.00000
  Er5 Er 0.14386 0.63111 0.28773 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
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