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PuInH

Alexandria ALEX

Alex-ID: agm001834516 · 空间群: I4mm (#107)

基础信息

化学式
PuInH
Alex-ID
agm001834516
元素数
3
位点数
3
空间群
I4mm (#107)
晶系
tetragonal
体积
57.46
ų
晶胞参数 a
3.1246
Å
晶胞参数 b
3.1246
Å
晶胞参数 c
6.2867
Å
α 角
104.39
°
β 角
104.39
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PuInH
H
1.00 · 33.3%
Pu
1.00 · 33.3%
In
1.00 · 33.3%

能量与稳定性

凸包上方能量
0.2236
eV/atom
形成能
-0.0993
eV/atom
校正后总能量
-20.6391
eV
原始总能量
-20.6391
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.4009
总磁矩
5.7362
μB

其他信息

原型 ID

ABC_4_spg107

分解产物

Pu2H5 PuIn PuIn3

计算时间

2021-08-29 09:07:46

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: agm001834516).

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 agm001834516
data_agm001834516
_cell_length_a     3.12458
_cell_length_b     3.12458
_cell_length_c     6.28667
_cell_angle_alpha  104.38927
_cell_angle_beta   104.38927
_cell_angle_gamma  90.00000
_cell_volume       57.46164
_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
  H1 H 0.27009 0.27009 0.54018 1.00000
  Pu1 Pu 0.72669 0.72669 0.45337 1.00000
  In1 In 0.00322 0.00322 0.00645 1.00000
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