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SmPu2Se3

Alexandria ALEX

Alex-ID: agm017603487 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
SmPu2Se3
Alex-ID
agm017603487
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
304.03
ų
晶胞参数 a
7.1894
Å
晶胞参数 b
7.1894
Å
晶胞参数 c
7.1984
Å
α 角
80.41
°
β 角
99.59
°
γ 角
60.06
°

组成

元素组成（原子分数）
组成信息
化学式
SmPu2Se3
Sm
2.00 · 16.7%
Pu
4.00 · 33.3%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0001
eV/atom
形成能
-1.6397
eV/atom
校正后总能量
-107.3953
eV
原始总能量
-107.3953
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
34.8613
总磁矩
23.1942
μB

其他信息

原型 ID

AB2C3_23_spg12

分解产物

SmPu3Se4 Sm3Pu5Se8

计算时间

2024-11-29 12:18:57.386065

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: agm017603487).

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 agm017603487
data_agm017603487
_cell_length_a     7.18940
_cell_length_b     7.18940
_cell_length_c     7.19839
_cell_angle_alpha  80.41357
_cell_angle_beta   99.58643
_cell_angle_gamma  60.05717
_cell_volume       304.02835
_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 0.66629 0.66629 0.00000 1.00000
  Sm2 Sm 0.33371 0.33371 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pu3 Pu 0.83235 0.83235 0.50000 1.00000
  Pu4 Pu 0.16765 0.16765 0.50000 1.00000
  Se1 Se 0.75363 0.24637 0.25267 1.00000
  Se2 Se 0.24637 0.75363 0.74733 1.00000
  Se3 Se 0.08399 0.58518 0.25243 1.00000
  Se4 Se 0.41482 0.91601 0.25243 1.00000
  Se5 Se 0.58518 0.08399 0.74757 1.00000
  Se6 Se 0.91601 0.41482 0.74757 1.00000
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