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Pu3H11Au

Alexandria ALEX

Alex-ID: agm073031685 · 空间群: Immm (#71)

基础信息

化学式
Pu3H11Au
Alex-ID
agm073031685
元素数
3
位点数
15
空间群
Immm (#71)
晶系
orthorhombic
体积
137.61
ų
晶胞参数 a
6.0092
Å
晶胞参数 b
6.0092
Å
晶胞参数 c
6.0092
Å
α 角
120.06
°
β 角
130.54
°
γ 角
81.33
°

组成

元素组成(原子分数)
组成信息
化学式
Pu3H11Au
Pu
3.00 · 20.0%
H
11.00 · 73.3%
Au
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.2085
eV/atom
形成能
-0.1831
eV/atom
校正后总能量
-84.6561
eV
原始总能量
-84.6561
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
23.0540
总磁矩
12.0111
μB

其他信息

原型 ID

AB3C11_46_spg44

分解产物

H6Au PuH3 Au

计算时间

2024-10-28 20:40:54

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: agm073031685).

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 agm073031685
data_agm073031685
_cell_length_a     6.00922
_cell_length_b     6.00922
_cell_length_c     6.00922
_cell_angle_alpha  120.05826
_cell_angle_beta   130.53647
_cell_angle_gamma  81.32600
_cell_volume       137.61023
_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 0.72807 0.21887 0.50920 1.00000
  Pu2 Pu 0.29033 0.78113 0.50920 1.00000
  Pu3 Pu 0.50923 0.50000 0.00923 1.00000
  H1 H 0.53315 0.51193 0.38145 1.00000
  H2 H 0.86952 0.48807 0.02121 1.00000
  H3 H 0.53315 0.15170 0.02121 1.00000
  H4 H 0.86952 0.84830 0.38145 1.00000
  H5 H 0.14912 0.51135 0.99741 1.00000
  H6 H 0.48606 0.48865 0.63777 1.00000
  H7 H 0.14912 0.15170 0.63777 1.00000
  H8 H 0.48606 0.84830 0.99741 1.00000
  H9 H 0.50869 0.14937 0.65806 1.00000
  H10 H 0.50869 0.85063 0.35932 1.00000
  H11 H 0.00909 0.50000 0.50909 1.00000
  Au1 Au 0.00912 1.00000 0.00912 1.00000
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