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Pu(Hf3Zr)2

Alexandria ALEX

Alex-ID: agm005678627 · 空间群: P-1 (#2)

基础信息

化学式
Pu(Hf3Zr)2
Alex-ID
agm005678627
元素数
3
位点数
18
空间群
P-1 (#2)
晶系
triclinic
体积
411.62
ų
晶胞参数 a
5.5409
Å
晶胞参数 b
9.1200
Å
晶胞参数 c
12.4618
Å
α 角
95.94
°
β 角
126.29
°
γ 角
113.76
°

组成

元素组成(原子分数)
组成信息
化学式
Pu(Hf3Zr)2
Pu
2.00 · 11.1%
Hf
12.00 · 66.7%
Zr
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0510
eV/atom
形成能
0.0443
eV/atom
校正后总能量
-181.5002
eV
原始总能量
-181.5002
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0039
eV
费米能级态密度
23.5358
总磁矩
10.2475
μB

其他信息

原型 ID

AB2C6_2368_spg2

分解产物

HfZr2 Pu Hf

计算时间

2023-07-10 21:21:50.330161

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: agm005678627).

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 agm005678627
data_agm005678627
_cell_length_a     5.54088
_cell_length_b     9.12005
_cell_length_c     12.46177
_cell_angle_alpha  95.94442
_cell_angle_beta   126.29261
_cell_angle_gamma  113.75609
_cell_volume       411.61834
_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 0.25004 0.75000 0.25000 1.00000
  Pu2 Pu 0.74996 0.25000 0.75000 1.00000
  Hf1 Hf 0.24328 0.30385 0.47015 1.00000
  Hf2 Hf 0.09222 0.47231 0.63910 1.00000
  Hf3 Hf 0.75672 0.69615 0.52985 1.00000
  Hf4 Hf 0.90778 0.52769 0.36090 1.00000
  Hf5 Hf 0.92088 0.08331 0.58428 1.00000
  Hf6 Hf 0.57906 0.41669 0.91571 1.00000
  Hf7 Hf 0.07912 0.91669 0.41572 1.00000
  Hf8 Hf 0.42094 0.58331 0.08429 1.00000
  Hf9 Hf 0.25673 0.19615 0.02985 1.00000
  Hf10 Hf 0.40774 0.02768 0.86089 1.00000
  Hf11 Hf 0.74327 0.80385 0.97015 1.00000
  Hf12 Hf 0.59226 0.97232 0.13911 1.00000
  Zr1 Zr 0.07276 0.35654 0.18876 1.00000
  Zr2 Zr 0.57275 0.85654 0.68876 1.00000
  Zr3 Zr 0.92724 0.64346 0.81124 1.00000
  Zr4 Zr 0.42725 0.14347 0.31124 1.00000
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