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Ce4PuSe5

Alexandria ALEX

Alex-ID: agm065804284 · 空间群: Immm (#71)

基础信息

化学式
Ce4PuSe5
Alex-ID
agm065804284
元素数
3
位点数
10
空间群
Immm (#71)
晶系
orthorhombic
体积
259.85
ų
晶胞参数 a
11.0860
Å
晶胞参数 b
11.0860
Å
晶胞参数 c
11.0860
Å
α 角
158.23
°
β 角
149.00
°
γ 角
38.20
°

组成

元素组成(原子分数)
组成信息
化学式
Ce4PuSe5
Ce
4.00 · 40.0%
Pu
1.00 · 10.0%
Se
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0046
eV/atom
形成能
-1.7544
eV/atom
校正后总能量
-73.0645
eV
原始总能量
-73.0645
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
31.1509
总磁矩
-2.0313
μB

其他信息

原型 ID

AB4C5_34_spg71

分解产物

Ce3PuSe4 CeSe

计算时间

2024-12-30 02:20:59

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: agm065804284).

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 agm065804284
data_agm065804284
_cell_length_a     11.08600
_cell_length_b     11.08600
_cell_length_c     11.08600
_cell_angle_alpha  158.23118
_cell_angle_beta   149.00219
_cell_angle_gamma  38.19835
_cell_volume       259.85467
_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 0.40007 0.40007 0.00000 1.00000
  Ce2 Ce 0.80092 0.80092 0.00000 1.00000
  Ce3 Ce 0.19908 0.19908 0.00000 1.00000
  Ce4 Ce 0.59993 0.59993 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.09780 0.59780 0.50000 1.00000
  Se2 Se 0.29963 0.79963 0.50000 1.00000
  Se3 Se 0.70037 0.20037 0.50000 1.00000
  Se4 Se 0.50000 0.00000 0.50000 1.00000
  Se5 Se 0.90220 0.40220 0.50000 1.00000
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