导航

HEAS Data Platform · 材料科学计算数据库

Cs4Pu3USe8

Alexandria ALEX

Alex-ID: agm045806977 · 空间群: R-3m (#166)

基础信息

化学式
Cs4Pu3USe8
Alex-ID
agm045806977
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
543.97
ų
晶胞参数 a
9.7371
Å
晶胞参数 b
9.7371
Å
晶胞参数 c
9.7371
Å
α 角
52.89
°
β 角
52.89
°
γ 角
52.89
°

组成

元素组成(原子分数)
组成信息
化学式
Cs4Pu3USe8
Cs
4.00 · 25.0%
Pu
3.00 · 18.8%
U
1.00 · 6.3%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.3906
eV/atom
校正后总能量
-107.8843
eV
原始总能量
-107.8843
eV

电子结构

间接带隙
0.0003
eV
直接带隙
0.0005
eV
费米能级态密度
44.1111
总磁矩
18.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

CsUSe2 CsPuSe2

计算时间

2025-01-16 05:06:47

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: agm045806977).

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 agm045806977
data_agm045806977
_cell_length_a     9.73706
_cell_length_b     9.73706
_cell_length_c     9.73706
_cell_angle_alpha  52.89051
_cell_angle_beta   52.89051
_cell_angle_gamma  52.89051
_cell_volume       543.96508
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.00000 0.00000 0.50000 1.00000
  Cs3 Cs 0.00000 0.50000 0.00000 1.00000
  Cs4 Cs 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.73484 0.22493 0.22493 1.00000
  Se2 Se 0.22493 0.73484 0.22493 1.00000
  Se3 Se 0.27194 0.27194 0.27194 1.00000
  Se4 Se 0.22493 0.22493 0.73484 1.00000
  Se5 Se 0.77507 0.77507 0.26516 1.00000
  Se6 Se 0.72806 0.72806 0.72806 1.00000
  Se7 Se 0.77507 0.26516 0.77507 1.00000
  Se8 Se 0.26516 0.77507 0.77507 1.00000
获取直接链接