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Pu4Si3H4

Alexandria ALEX

Alex-ID: agm005705963 · 空间群: Amm2 (#38)

基础信息

化学式
Pu4Si3H4
Alex-ID
agm005705963
元素数
3
位点数
11
空间群
Amm2 (#38)
晶系
orthorhombic
体积
173.39
ų
晶胞参数 a
3.9886
Å
晶胞参数 b
5.8015
Å
晶胞参数 c
7.9793
Å
α 角
90.00
°
β 角
90.00
°
γ 角
110.11
°

组成

元素组成(原子分数)
组成信息
化学式
Pu4Si3H4
Pu
4.00 · 36.4%
Si
3.00 · 27.3%
H
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0895
eV/atom
形成能
-0.4179
eV/atom
校正后总能量
-91.1524
eV
原始总能量
-91.1524
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
34.4600
总磁矩
-10.2880
μB

其他信息

原型 ID

A3B4C4_57_spg38

分解产物

Pu3Si Pu2H5 PuSiH

计算时间

2023-06-29 20:24:23.831989

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: agm005705963).

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 agm005705963
data_agm005705963
_cell_length_a     3.98860
_cell_length_b     5.80152
_cell_length_c     7.97934
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.10577
_cell_volume       173.38947
_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 0.68804 0.37609 0.75225 1.00000
  Pu2 Pu 0.68804 0.37609 0.24775 1.00000
  Pu3 Pu 0.97077 0.94155 0.50000 1.00000
  Pu4 Pu 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.40091 0.80181 0.24754 1.00000
  Si2 Si 0.40091 0.80181 0.75246 1.00000
  Si3 Si 0.28466 0.56933 0.00000 1.00000
  H1 H 0.58730 0.17461 0.50000 1.00000
  H2 H 0.59437 0.18874 0.00000 1.00000
  H3 H 0.09174 0.18348 0.73205 1.00000
  H4 H 0.09174 0.18348 0.26795 1.00000
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