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SmPuH4

Alexandria ALEX

Alex-ID: agm005836618 · 空间群: P4/mmm (#123)

基础信息

化学式
SmPuH4
Alex-ID
agm005836618
元素数
3
位点数
6
空间群
P4/mmm (#123)
晶系
tetragonal
体积
75.82
ų
晶胞参数 a
3.7729
Å
晶胞参数 b
3.7729
Å
晶胞参数 c
5.3265
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SmPuH4
Sm
1.00 · 16.7%
Pu
1.00 · 16.7%
H
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.0173
eV/atom
形成能
-0.5833
eV/atom
校正后总能量
-35.5145
eV
原始总能量
-35.5145
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0035
eV
费米能级态密度
6.5042
总磁矩
5.4670
μB

其他信息

原型 ID

ABC4_169_spg123

分解产物

Pu2H5 Pu SmH2

计算时间

2023-07-10 00:35:04.922976

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: agm005836618).

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 agm005836618
data_agm005836618
_cell_length_a     3.77291
_cell_length_b     3.77294
_cell_length_c     5.32649
_cell_angle_alpha  90.00065
_cell_angle_beta   90.00003
_cell_angle_gamma  90.00041
_cell_volume       75.82222
_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
  Sm1 Sm 0.50129 0.49728 0.99814 1.00000
  Pu1 Pu 0.00130 0.99729 0.49814 1.00000
  H1 H 0.50131 0.99727 0.25075 1.00000
  H2 H 0.50130 0.99730 0.74552 1.00000
  H3 H 0.00130 0.49728 0.74552 1.00000
  H4 H 0.00129 0.49730 0.25076 1.00000
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