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Pu2Sn2H5

Alexandria ALEX

Alex-ID: agm007368697 · 空间群: C2/m (#12)

基础信息

化学式
Pu2Sn2H5
Alex-ID
agm007368697
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
118.99
ų
晶胞参数 a
6.4242
Å
晶胞参数 b
6.4242
Å
晶胞参数 c
5.4214
Å
α 角
95.27
°
β 角
84.73
°
γ 角
147.71
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2Sn2H5
Pu
2.00 · 22.2%
Sn
2.00 · 22.2%
H
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1722
eV/atom
形成能
-0.2389
eV/atom
校正后总能量
-55.0182
eV
原始总能量
-55.0182
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0052
eV
费米能级态密度
16.6956
总磁矩
10.2826
μB

其他信息

原型 ID

A2B2C5_150_spg38

分解产物

PuSn3 Sn PuH3

计算时间

2025-05-27 17:43:32

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: agm007368697).

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 agm007368697
data_agm007368697
_cell_length_a     6.42424
_cell_length_b     6.42424
_cell_length_c     5.42136
_cell_angle_alpha  95.26562
_cell_angle_beta   84.73438
_cell_angle_gamma  147.70760
_cell_volume       118.98631
_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 0.16678 0.83322 0.78224 1.00000
  Pu2 Pu 0.84016 0.15984 0.21813 1.00000
  Sn1 Sn 0.43524 0.56476 0.73828 1.00000
  Sn2 Sn 0.57162 0.42838 0.26233 1.00000
  H1 H 0.25379 0.74621 0.11017 1.00000
  H2 H 0.75305 0.24695 0.89036 1.00000
  H3 H 0.30278 0.69722 0.46963 1.00000
  H4 H 0.70393 0.29607 0.53020 1.00000
  H5 H 0.00317 0.99683 0.99865 1.00000
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