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Pu4HfN5

Alexandria ALEX

Alex-ID: agm006107166 · 空间群: I4/mmm (#139)

基础信息

化学式
Pu4HfN5
Alex-ID
agm006107166
元素数
3
位点数
10
空间群
I4/mmm (#139)
晶系
tetragonal
体积
143.49
ų
晶胞参数 a
3.4369
Å
晶胞参数 b
3.4369
Å
晶胞参数 c
12.3884
Å
α 角
97.97
°
β 角
97.97
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pu4HfN5
Pu
4.00 · 40.0%
Hf
1.00 · 10.0%
N
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0487
eV/atom
形成能
-1.5181
eV/atom
校正后总能量
-122.2245
eV
原始总能量
-122.2245
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0078
eV
费米能级态密度
24.3333
总磁矩
19.3314
μB

其他信息

原型 ID

AB4C5_28_spg139

分解产物

PuHfN2 PuN

计算时间

2023-10-17 18:27:51

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: agm006107166).

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 agm006107166
data_agm006107166
_cell_length_a     3.43685
_cell_length_b     3.43685
_cell_length_c     12.38839
_cell_angle_alpha  97.97336
_cell_angle_beta   97.97336
_cell_angle_gamma  90.00000
_cell_volume       143.48774
_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 0.40307 0.40307 0.80615 1.00000
  Pu2 Pu 0.80114 0.80114 0.60228 1.00000
  Pu3 Pu 0.19886 0.19886 0.39772 1.00000
  Pu4 Pu 0.59693 0.59693 0.19385 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  N1 N 0.09259 0.09259 0.18518 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.90741 0.90741 0.81482 1.00000
  N4 N 0.29999 0.29999 0.59999 1.00000
  N5 N 0.70001 0.70001 0.40001 1.00000
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