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Ce2Er2Pu5

Alexandria ALEX

Alex-ID: agm009809487 · 空间群: P-1 (#2)

基础信息

化学式
Ce2Er2Pu5
Alex-ID
agm009809487
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
212.74
ų
晶胞参数 a
3.3773
Å
晶胞参数 b
8.2628
Å
晶胞参数 c
8.0934
Å
α 角
108.30
°
β 角
94.37
°
γ 角
94.04
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Er2Pu5
Ce
2.00 · 22.2%
Er
2.00 · 22.2%
Pu
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1199
eV/atom
形成能
0.1083
eV/atom
校正后总能量
-91.6780
eV
原始总能量
-91.6780
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
23.0470
总磁矩
5.4794
μB

其他信息

原型 ID

A2B2C5_543_spg12

分解产物

Pu Er Ce6Pu

计算时间

2024-03-10 22:12:05.432207

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: agm009809487).

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 agm009809487
data_agm009809487
_cell_length_a     3.37734
_cell_length_b     8.26282
_cell_length_c     8.09337
_cell_angle_alpha  108.30435
_cell_angle_beta   94.36511
_cell_angle_gamma  94.04182
_cell_volume       212.74070
_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
  Ce1 Ce 0.04408 0.66818 0.24098 1.00000
  Ce2 Ce 0.95592 0.33182 0.75902 1.00000
  Er1 Er 0.33158 0.91603 0.64977 1.00000
  Er2 Er 0.66842 0.08397 0.35023 1.00000
  Pu1 Pu 0.22551 0.44796 0.39427 1.00000
  Pu2 Pu 0.77449 0.55204 0.60573 1.00000
  Pu3 Pu 0.62150 0.71512 0.92343 1.00000
  Pu4 Pu 0.37850 0.28488 0.07657 1.00000
  Pu5 Pu 0.00000 0.00000 0.00000 1.00000
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