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Sm2Al5Pt4

Alexandria ALEX

Alex-ID: agm005665975 · 空间群: Fmmm (#69)

基础信息

化学式
Sm2Al5Pt4
Alex-ID
agm005665975
元素数
3
位点数
11
空间群
Fmmm (#69)
晶系
orthorhombic
体积
207.92
ų
晶胞参数 a
5.4941
Å
晶胞参数 b
5.4700
Å
晶胞参数 c
8.4592
Å
α 角
80.61
°
β 角
71.05
°
γ 角
59.85
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2Al5Pt4
Sm
2.00 · 18.2%
Al
5.00 · 45.5%
Pt
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0692
eV/atom
形成能
-1.0010
eV/atom
校正后总能量
-63.5375
eV
原始总能量
-63.5375
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.8988
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_154_spg69

分解产物

Sm3(AlPt)4 Sm(AlPt)2 SmAl5Pt3

计算时间

2023-06-21 09:44:37.128388

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: agm005665975).

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 agm005665975
data_agm005665975
_cell_length_a     5.49415
_cell_length_b     5.46999
_cell_length_c     8.45921
_cell_angle_alpha  80.61377
_cell_angle_beta   71.04996
_cell_angle_gamma  59.85381
_cell_volume       207.92476
_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 0.87084 0.00000 0.25832 1.00000
  Sm2 Sm 0.12916 0.00000 0.74168 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.50000 0.00000 1.00000
  Al4 Al 0.25000 0.50000 0.50000 1.00000
  Al5 Al 0.75000 0.50000 0.50000 1.00000
  Pt1 Pt 0.47346 0.31485 0.73824 1.00000
  Pt2 Pt 0.52654 0.68515 0.26176 1.00000
  Pt3 Pt 0.21170 0.31485 0.26176 1.00000
  Pt4 Pt 0.78830 0.68515 0.73824 1.00000
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