导航

HEAS Data Platform · 材料科学计算数据库

Pu3Zr5Bi8

Alexandria ALEX

Alex-ID: agm009096676 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Pu3Zr5Bi8
Alex-ID
agm009096676
元素数
3
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
465.47
ų
晶胞参数 a
8.7444
Å
晶胞参数 b
8.7444
Å
晶胞参数 c
8.7444
Å
α 角
59.32
°
β 角
59.32
°
γ 角
59.32
°

组成

元素组成（原子分数）
组成信息
化学式
Pu3Zr5Bi8
Pu
3.00 · 18.8%
Zr
5.00 · 31.3%
Bi
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1057
eV/atom
形成能
-0.2854
eV/atom
校正后总能量
-121.3504
eV
原始总能量
-121.3504
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
41.7773
总磁矩
17.4591
μB

其他信息

原型 ID

A3B5C8_3_spg166

分解产物

Zr5Bi3 Pu3ZrBi5 ZrBi

计算时间

2024-05-06 03:23:07.800840

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: agm009096676).

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 agm009096676
data_agm009096676
_cell_length_a     8.74437
_cell_length_b     8.74437
_cell_length_c     8.74437
_cell_angle_alpha  59.31936
_cell_angle_beta   59.31936
_cell_angle_gamma  59.31936
_cell_volume       465.46654
_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 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  Pu3 Pu 0.00000 0.50000 0.00000 1.00000
  Zr1 Zr 0.50000 0.00000 0.50000 1.00000
  Zr2 Zr 0.00000 0.50000 0.50000 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  Zr4 Zr 0.50000 0.50000 0.00000 1.00000
  Zr5 Zr 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.73954 0.25008 0.25008 1.00000
  Bi2 Bi 0.25008 0.73954 0.25008 1.00000
  Bi3 Bi 0.25008 0.25008 0.73954 1.00000
  Bi4 Bi 0.74427 0.74427 0.74427 1.00000
  Bi5 Bi 0.26046 0.74992 0.74992 1.00000
  Bi6 Bi 0.74992 0.26046 0.74992 1.00000
  Bi7 Bi 0.74992 0.74992 0.26046 1.00000
  Bi8 Bi 0.25573 0.25573 0.25573 1.00000
获取直接链接