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SmPu(ScSb2)2

Alexandria ALEX

Alex-ID: agm004841006 · 空间群: P2/m (#10)

基础信息

化学式
SmPu(ScSb2)2
Alex-ID
agm004841006
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
225.95
ų
晶胞参数 a
4.3177
Å
晶胞参数 b
7.4267
Å
晶胞参数 c
7.4778
Å
α 角
70.44
°
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
SmPu(ScSb2)2
Sm
1.00 · 12.5%
Pu
1.00 · 12.5%
Sc
2.00 · 25.0%
Sb
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0271
eV/atom
形成能
-0.8980
eV/atom
校正后总能量
-55.3923
eV
原始总能量
-55.3923
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
16.0747
总磁矩
5.0872
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

Pu3ScSb5 SmSb Pu4Sb3 ScSb

计算时间

2023-01-29 01:15:05.133649

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: agm004841006).

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 agm004841006
data_agm004841006
_cell_length_a     4.31774
_cell_length_b     7.42666
_cell_length_c     7.47779
_cell_angle_alpha  70.44312
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       225.95236
_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 0.00000 0.49999 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 1.00000 1.00000
  Sc1 Sc 0.00000 0.00000 1.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.76825 0.74585 1.00000
  Sb2 Sb 1.00000 0.23175 0.25414 1.00000
  Sb3 Sb 0.50000 0.76951 0.24155 1.00000
  Sb4 Sb 0.50000 0.23049 0.75845 1.00000
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