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Sm2PuSn9

Alexandria ALEX

Alex-ID: agm005858828 · 空间群: P4/mmm (#123)

基础信息

化学式
Sm2PuSn9
Alex-ID
agm005858828
元素数
3
位点数
12
空间群
P4/mmm (#123)
晶系
tetragonal
体积
315.41
ų
晶胞参数 a
4.6962
Å
晶胞参数 b
4.6942
Å
晶胞参数 c
14.3076
Å
α 角
90.00
°
β 角
89.99
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2PuSn9
Sm
2.00 · 16.7%
Pu
1.00 · 8.3%
Sn
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0089
eV/atom
形成能
-0.4410
eV/atom
校正后总能量
-65.0961
eV
原始总能量
-65.0961
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
13.3504
总磁矩
5.5136
μB

其他信息

原型 ID

AB2C9_10_spg123

分解产物

SmSn3 SmPuSn6

计算时间

2023-07-24 15:50:07.891151

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: agm005858828).

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 agm005858828
data_agm005858828
_cell_length_a     4.69617
_cell_length_b     4.69424
_cell_length_c     14.30757
_cell_angle_alpha  90.00001
_cell_angle_beta   89.99384
_cell_angle_gamma  90.00015
_cell_volume       315.40956
_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 0.00003 1.00000 0.32751 1.00000
  Sm2 Sm 0.99998 0.00000 0.67249 1.00000
  Pu1 Pu 0.99999 1.00000 0.99999 1.00000
  Sn1 Sn 0.49999 0.50001 0.99998 1.00000
  Sn2 Sn 0.49998 0.50000 0.33133 1.00000
  Sn3 Sn 0.50003 0.50000 0.66870 1.00000
  Sn4 Sn 0.50005 0.00000 0.16207 1.00000
  Sn5 Sn 0.50000 0.00000 0.50001 1.00000
  Sn6 Sn 0.49994 0.00000 0.83792 1.00000
  Sn7 Sn 0.99999 0.50000 0.16200 1.00000
  Sn8 Sn 0.00002 0.50000 0.50001 1.00000
  Sn9 Sn 0.00000 0.50000 0.83799 1.00000
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