导航

HEAS Data Platform · 材料科学计算数据库

Pu2Hf4Zr3

Alexandria ALEX

Alex-ID: agm005692136 · 空间群: P-1 (#2)

基础信息

化学式
Pu2Hf4Zr3
Alex-ID
agm005692136
元素数
3
位点数
18
空间群
P-1 (#2)
晶系
triclinic
体积
416.54
ų
晶胞参数 a
6.1479
Å
晶胞参数 b
10.8833
Å
晶胞参数 c
10.0255
Å
α 角
62.56
°
β 角
57.56
°
γ 角
48.24
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2Hf4Zr3
Pu
4.00 · 22.2%
Hf
8.00 · 44.4%
Zr
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0732
eV/atom
形成能
0.0631
eV/atom
校正后总能量
-187.1078
eV
原始总能量
-187.1078
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
25.2898
总磁矩
21.4820
μB

其他信息

原型 ID

A2B3C4_610_spg15

分解产物

HfZr2 Pu Hf

计算时间

2023-06-29 13:43:45.028120

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: agm005692136).

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 agm005692136
data_agm005692136
_cell_length_a     6.14791
_cell_length_b     10.88333
_cell_length_c     10.02554
_cell_angle_alpha  62.55658
_cell_angle_beta   57.56170
_cell_angle_gamma  48.23883
_cell_volume       416.53952
_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 0.38063 0.15851 0.55416 1.00000
  Pu2 Pu 0.15709 0.60095 0.88930 1.00000
  Pu3 Pu 0.61937 0.84149 0.44584 1.00000
  Pu4 Pu 0.84291 0.39905 0.11070 1.00000
  Hf1 Hf 0.60600 0.71482 0.22118 1.00000
  Hf2 Hf 0.18341 0.73024 0.10962 1.00000
  Hf3 Hf 0.39400 0.28518 0.77882 1.00000
  Hf4 Hf 0.81659 0.26976 0.89038 1.00000
  Hf5 Hf 0.95146 0.17739 0.43958 1.00000
  Hf6 Hf 0.73245 0.61899 0.77350 1.00000
  Hf7 Hf 0.04854 0.82261 0.56042 1.00000
  Hf8 Hf 0.26755 0.38101 0.22650 1.00000
  Zr1 Zr 0.94681 0.04136 0.22270 1.00000
  Zr2 Zr 0.49184 0.93378 0.88927 1.00000
  Zr3 Zr 0.05319 0.95864 0.77730 1.00000
  Zr4 Zr 0.50816 0.06622 0.11073 1.00000
  Zr5 Zr 0.28046 0.51677 0.43882 1.00000
  Zr6 Zr 0.71954 0.48323 0.56118 1.00000
获取直接链接