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Pu8HgSb6

Alexandria ALEX

Alex-ID: agm072196161 · 空间群: P-1 (#2)

基础信息

化学式
Pu8HgSb6
Alex-ID
agm072196161
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
470.91
ų
晶胞参数 a
8.2770
Å
晶胞参数 b
8.2921
Å
晶胞参数 c
8.2239
Å
α 角
69.04
°
β 角
67.94
°
γ 角
68.62
°

组成

元素组成(原子分数)
组成信息
化学式
Pu8HgSb6
Pu
8.00 · 53.3%
Hg
1.00 · 6.7%
Sb
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.2087
eV/atom
形成能
-0.4014
eV/atom
校正后总能量
-145.7725
eV
原始总能量
-145.7724
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
90.8326
总磁矩
23.5955
μB

其他信息

原型 ID

AB6C8_0_spg148

分解产物

Pu4Sb3 Hg

计算时间

2024-10-11 20:05:29.983202

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: agm072196161).

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 agm072196161
data_agm072196161
_cell_length_a     8.27701
_cell_length_b     8.29212
_cell_length_c     8.22390
_cell_angle_alpha  69.03607
_cell_angle_beta   67.94129
_cell_angle_gamma  68.62334
_cell_volume       470.90678
_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 0.32636 0.33954 0.82465 1.00000
  Pu2 Pu 0.67364 0.66046 0.17535 1.00000
  Pu3 Pu 0.08909 0.38172 0.28728 1.00000
  Pu4 Pu 0.78918 0.08873 0.88107 1.00000
  Pu5 Pu 0.38273 0.78740 0.58692 1.00000
  Pu6 Pu 0.91091 0.61828 0.71272 1.00000
  Pu7 Pu 0.21082 0.91127 0.11893 1.00000
  Pu8 Pu 0.61727 0.21260 0.41308 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.71402 0.44654 0.58418 1.00000
  Sb2 Sb 0.07763 0.71694 0.94845 1.00000
  Sb3 Sb 0.44678 0.07964 0.21677 1.00000
  Sb4 Sb 0.28598 0.55346 0.41582 1.00000
  Sb5 Sb 0.92237 0.28306 0.05155 1.00000
  Sb6 Sb 0.55322 0.92036 0.78323 1.00000
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