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PuNiHg3

Alexandria ALEX

Alex-ID: agm013478629 · 空间群: C2/m (#12)

基础信息

化学式
PuNiHg3
Alex-ID
agm013478629
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
219.61
ų
晶胞参数 a
8.8118
Å
晶胞参数 b
8.8118
Å
晶胞参数 c
8.4515
Å
α 角
78.12
°
β 角
78.12
°
γ 角
20.01
°

组成

元素组成(原子分数)
组成信息
化学式
PuNiHg3
Pu
2.00 · 20.0%
Ni
2.00 · 20.0%
Hg
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.2218
eV/atom
形成能
0.0954
eV/atom
校正后总能量
-41.4433
eV
原始总能量
-41.4433
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
19.2301
总磁矩
11.9478
μB

其他信息

原型 ID

ABC3_990_spg12

分解产物

PuNi2 Hg PuHg2

计算时间

2024-05-30 15:26:41.642897

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: agm013478629).

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 agm013478629
data_agm013478629
_cell_length_a     8.81184
_cell_length_b     8.81184
_cell_length_c     8.45145
_cell_angle_alpha  78.12310
_cell_angle_beta   78.12310
_cell_angle_gamma  20.01080
_cell_volume       219.60550
_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 0.80610 0.80610 0.78391 1.00000
  Pu2 Pu 0.19390 0.19390 0.21609 1.00000
  Ni1 Ni 0.58014 0.58014 0.45947 1.00000
  Ni2 Ni 0.41986 0.41986 0.54053 1.00000
  Hg1 Hg 0.00375 0.00375 0.27523 1.00000
  Hg2 Hg 0.99625 0.99625 0.72477 1.00000
  Hg3 Hg 0.38958 0.38958 0.04656 1.00000
  Hg4 Hg 0.61042 0.61042 0.95344 1.00000
  Hg5 Hg 0.17551 0.17551 0.61025 1.00000
  Hg6 Hg 0.82449 0.82449 0.38975 1.00000
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