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SmPu2Sb3

Alexandria ALEX

Alex-ID: agm005759950 · 空间群: Immm (#71)

基础信息

化学式
SmPu2Sb3
Alex-ID
agm005759950
元素数
3
位点数
6
空间群
Immm (#71)
晶系
orthorhombic
体积
185.50
ų
晶胞参数 a
4.4409
Å
晶胞参数 b
6.2733
Å
晶胞参数 c
7.6880
Å
α 角
114.08
°
β 角
106.79
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SmPu2Sb3
Sm
1.00 · 16.7%
Pu
2.00 · 33.3%
Sb
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0193
eV/atom
形成能
-0.7833
eV/atom
校正后总能量
-50.4543
eV
原始总能量
-50.4543
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0049
eV
费米能级态密度
26.3694
总磁矩
10.0899
μB

其他信息

原型 ID

AB2C3_4_spg71

分解产物

PuSb2 Pu4Sb3 SmSb

计算时间

2023-08-24 17:35:43.619220

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: agm005759950).

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 agm005759950
data_agm005759950
_cell_length_a     4.44091
_cell_length_b     6.27326
_cell_length_c     7.68803
_cell_angle_alpha  114.07905
_cell_angle_beta   106.78735
_cell_angle_gamma  90.00000
_cell_volume       185.50106
_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 0.16548 0.66547 0.33093 1.00000
  Pu2 Pu 0.83452 0.33453 0.66907 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.16996 0.16997 0.33994 1.00000
  Sb3 Sb 0.83004 0.83003 0.66006 1.00000
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