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SmPu2NiPt4

Alexandria ALEX

Alex-ID: agm030848876 · 空间群: Fmm2 (#42)

基础信息

化学式
SmPu2NiPt4
Alex-ID
agm030848876
元素数
4
位点数
8
空间群
Fmm2 (#42)
晶系
orthorhombic
体积
160.88
ų
晶胞参数 a
7.5142
Å
晶胞参数 b
5.9614
Å
晶胞参数 c
6.0972
Å
α 角
77.08
°
β 角
50.65
°
γ 角
52.27
°

组成

元素组成(原子分数)
组成信息
化学式
SmPu2NiPt4
Sm
1.00 · 12.5%
Pu
2.00 · 25.0%
Ni
1.00 · 12.5%
Pt
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.3257
eV/atom
形成能
-0.5108
eV/atom
校正后总能量
-67.6101
eV
原始总能量
-67.6101
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0039
eV
费米能级态密度
16.1469
总磁矩
10.9817
μB

其他信息

原型 ID

ABC2D4_932_spg42

分解产物

SmPt Pu2NiPt3

计算时间

2024-09-05 01:37:41.484870

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: agm030848876).

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 agm030848876
data_agm030848876
_cell_length_a     7.51416
_cell_length_b     5.96138
_cell_length_c     6.09720
_cell_angle_alpha  77.08220
_cell_angle_beta   50.64883
_cell_angle_gamma  52.26897
_cell_volume       160.88184
_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 0.05233 0.05233 0.94767 1.00000
  Pu1 Pu 0.34739 0.34739 0.15261 1.00000
  Pu2 Pu 0.84739 0.84739 0.65261 1.00000
  Ni1 Ni 0.48590 0.48590 0.51410 1.00000
  Pt1 Pt 0.02016 0.55210 0.97984 1.00000
  Pt2 Pt 0.55210 0.02016 0.44790 1.00000
  Pt3 Pt 0.38832 0.80908 0.19092 1.00000
  Pt4 Pt 0.80908 0.38832 0.61168 1.00000
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