Sm2(NiPt)5

Alexandria ALEX

Alex-ID: agm005656643 · 空间群: Pmmm (#47)

Alexandria Database API

基础信息

化学式

Sm2(NiPt)5

Alex-ID

agm005656643

元素数

位点数

空间群

Pmmm (#47)

晶系

orthorhombic

体积

197.27

Å³

晶胞参数 a

4.2416

晶胞参数 b

5.0986

晶胞参数 c

9.1219

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

Sm2(NiPt)5

2.00 · 16.7%

5.00 · 41.7%

能量与稳定性

凸包上方能量

0.0379

eV/atom

形成能

-0.5407

eV/atom

校正后总能量

-75.2950

原始总能量

-75.2950

电子结构

间接带隙

0.0000

直接带隙

0.0232

费米能级态密度

11.9702

总磁矩

1.9732

μB

其他信息

原型 ID

A2B5C5_3_spg47

分解产物

SmNi3Pt2 SmNi2Pt3

计算时间

2023-06-19 04:29:13.501989

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: agm005656643).

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 agm005656643
data_agm005656643
_cell_length_a     4.24156
_cell_length_b     5.09860
_cell_length_c     9.12187
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.26981
_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 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.74846 0.25707 1.00000
  Ni3 Ni 0.50000 0.25154 0.74293 1.00000
  Ni4 Ni 0.50000 0.25154 0.25707 1.00000
  Ni5 Ni 0.50000 0.74846 0.74293 1.00000
  Pt1 Pt 0.00000 0.50000 0.33451 1.00000
  Pt2 Pt 0.00000 0.00000 0.82016 1.00000
  Pt3 Pt 0.00000 0.00000 0.17984 1.00000
  Pt4 Pt 0.00000 0.50000 0.66549 1.00000
  Pt5 Pt 0.50000 0.00000 0.00000 1.00000

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