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PuHf3

Alexandria ALEX

Alex-ID: agm005289612 · 空间群: P6_3/mmc (#194)

基础信息

化学式
PuHf3
Alex-ID
agm005289612
元素数
2
位点数
8
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
183.57
ų
晶胞参数 a
6.3996
Å
晶胞参数 b
6.3996
Å
晶胞参数 c
5.1756
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
PuHf3
Hf
6.00 · 75.0%
Pu
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0938
eV/atom
形成能
0.0938
eV/atom
校正后总能量
-87.6340
eV
原始总能量
-87.6340
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
15.6250
总磁矩
11.7979
μB

其他信息

原型 ID

AB3_3_spg194

分解产物

Hf Pu

计算时间

2022-10-22 12:39:19

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: agm005289612).

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 agm005289612
data_agm005289612
_cell_length_a     6.39962
_cell_length_b     6.39962
_cell_length_c     5.17558
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       183.56832
_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
  Hf1 Hf 0.16373 0.32745 0.25000 1.00000
  Hf2 Hf 0.67255 0.83627 0.25000 1.00000
  Hf3 Hf 0.16373 0.83627 0.25000 1.00000
  Hf4 Hf 0.83627 0.67255 0.75000 1.00000
  Hf5 Hf 0.32745 0.16373 0.75000 1.00000
  Hf6 Hf 0.83627 0.16373 0.75000 1.00000
  Pu1 Pu 0.33333 0.66667 0.75000 1.00000
  Pu2 Pu 0.66667 0.33333 0.25000 1.00000
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