SmPu3Se4

Alexandria ALEX

Alex-ID: agm012758010 · 空间群: Pmmm (#47)

Alexandria Database API

基础信息

化学式

SmPu3Se4

Alex-ID

agm012758010

元素数

位点数

空间群

Pmmm (#47)

晶系

orthorhombic

体积

202.65

Å³

晶胞参数 a

4.1525

晶胞参数 b

5.8740

晶胞参数 c

8.3081

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

SmPu3Se4

1.00 · 12.5%

3.00 · 37.5%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.0025

eV/atom

形成能

-1.6088

eV/atom

校正后总能量

-74.5524

原始总能量

-74.5524

电子结构

间接带隙

0.0000

直接带隙

0.0007

费米能级态密度

29.2914

总磁矩

17.2159

μB

其他信息

原型 ID

AB3C4_290_spg65

分解产物

SmPu3Se4

计算时间

2024-08-04 20:14:04.444997

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: agm012758010).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm012758010
data_agm012758010
_cell_length_a     4.15248
_cell_length_b     5.87399
_cell_length_c     8.30806
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.64736
_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 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.50000 0.24861 1.00000
  Pu2 Pu 0.50000 0.00000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.75139 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Se2 Se 0.00000 0.00000 0.74688 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
  Se4 Se 0.00000 0.00000 0.25312 1.00000

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