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Pu(Zn3Ni)4

Alexandria ALEX

Alex-ID: agm099501191 · 空间群: Cm (#8)

基础信息

化学式
Pu(Zn3Ni)4
Alex-ID
agm099501191
元素数
3
位点数
17
空间群
Cm (#8)
晶系
monoclinic
体积
257.36
ų
晶胞参数 a
4.1709
Å
晶胞参数 b
7.6192
Å
晶胞参数 c
8.8481
Å
α 角
70.96
°
β 角
76.35
°
γ 角
90.05
°

组成

元素组成(原子分数)
组成信息
化学式
Pu(Zn3Ni)4
Pu
1.00 · 5.9%
Zn
12.00 · 70.6%
Ni
4.00 · 23.5%

能量与稳定性

凸包上方能量
0.0658
eV/atom
形成能
-0.1305
eV/atom
校正后总能量
-55.0239
eV
原始总能量
-55.0239
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
19.5808
总磁矩
-5.2834
μB

其他信息

原型 ID

AB4C12_1784_spg1

分解产物

Zn53Ni16 PuZn9Ni2 ZnNi

计算时间

2025-04-22 10:18:39

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: agm099501191).

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 agm099501191
data_agm099501191
_cell_length_a     4.17090
_cell_length_b     7.61923
_cell_length_c     8.84808
_cell_angle_alpha  70.95565
_cell_angle_beta   76.34870
_cell_angle_gamma  90.04884
_cell_volume       257.35514
_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 0.60251 0.18428 0.72142 1.00000
  Zn1 Zn 0.11891 0.86857 0.68837 1.00000
  Zn2 Zn 0.73786 0.96266 0.45140 1.00000
  Zn3 Zn 0.55779 0.58424 0.81118 1.00000
  Zn4 Zn 0.40064 0.41057 0.12474 1.00000
  Zn5 Zn 0.40402 0.06108 0.11525 1.00000
  Zn6 Zn 0.23775 0.41908 0.45130 1.00000
  Zn7 Zn 0.46333 0.78570 0.00028 1.00000
  Zn8 Zn 0.70539 0.58827 0.51590 1.00000
  Zn9 Zn 0.97724 0.28639 0.97101 1.00000
  Zn10 Zn 0.81084 0.33086 0.30521 1.00000
  Zn11 Zn 0.26576 0.79331 0.39556 1.00000
  Zn12 Zn 0.85879 0.73063 0.20750 1.00000
  Ni1 Ni 0.99641 0.98084 0.93506 1.00000
  Ni2 Ni 0.26557 0.12900 0.39689 1.00000
  Ni3 Ni 0.97869 0.61205 0.96971 1.00000
  Ni4 Ni 0.11852 0.52247 0.68924 1.00000
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