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AlNi6Sn

Alexandria ALEX

Alex-ID: agm069308916 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
AlNi6Sn
Alex-ID
agm069308916
元素数
3
位点数
32
空间群
Cmmm (#65)
晶系
orthorhombic
体积
389.75
ų
晶胞参数 a
6.3254
Å
晶胞参数 b
6.3254
Å
晶胞参数 c
10.3354
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.53
°

组成

元素组成（原子分数）
组成信息
化学式
AlNi6Sn
Al
4.00 · 12.5%
Ni
24.00 · 75.0%
Sn
4.00 · 12.5%

能量与稳定性

凸包上方能量
0.0146
eV/atom
形成能
-0.2905
eV/atom
校正后总能量
-179.1032
eV
原始总能量
-179.1032
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0050
eV
费米能级态密度
34.5884
总磁矩
2.9033
μB

其他信息

原型 ID

ABC6_123_spg65

分解产物

Ni3Sn AlNi3

计算时间

2024-12-30 21:32:11

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: agm069308916).

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 agm069308916
data_agm069308916
_cell_length_a     6.32545
_cell_length_b     6.32545
_cell_length_c     10.33536
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.52593
_cell_volume       389.74917
_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
  Al1 Al 0.25204 0.74796 0.00000 1.00000
  Al2 Al 0.74796 0.25204 0.00000 1.00000
  Al3 Al 0.00000 0.00000 0.24516 1.00000
  Al4 Al 0.00000 0.00000 0.75484 1.00000
  Ni1 Ni 0.24566 0.75434 0.24177 1.00000
  Ni2 Ni 0.88017 0.63469 0.36988 1.00000
  Ni3 Ni 0.11983 0.36531 0.36988 1.00000
  Ni4 Ni 0.75434 0.24566 0.24177 1.00000
  Ni5 Ni 0.36531 0.11983 0.36988 1.00000
  Ni6 Ni 0.63469 0.88017 0.36988 1.00000
  Ni7 Ni 0.50000 0.50000 0.00000 1.00000
  Ni8 Ni 0.11692 0.37137 0.12037 1.00000
  Ni9 Ni 0.37137 0.11692 0.12037 1.00000
  Ni10 Ni 0.24566 0.75434 0.75823 1.00000
  Ni11 Ni 0.88308 0.62863 0.87963 1.00000
  Ni12 Ni 0.11692 0.37137 0.87963 1.00000
  Ni13 Ni 0.75434 0.24566 0.75823 1.00000
  Ni14 Ni 0.37137 0.11692 0.87963 1.00000
  Ni15 Ni 0.62863 0.88308 0.87963 1.00000
  Ni16 Ni 0.50000 0.50000 0.50000 1.00000
  Ni17 Ni 0.11983 0.36531 0.63012 1.00000
  Ni18 Ni 0.36531 0.11983 0.63012 1.00000
  Ni19 Ni 0.00000 0.00000 0.00000 1.00000
  Ni20 Ni 0.62863 0.88308 0.12037 1.00000
  Ni21 Ni 0.88308 0.62863 0.12037 1.00000
  Ni22 Ni 0.00000 0.00000 0.50000 1.00000
  Ni23 Ni 0.63469 0.88017 0.63012 1.00000
  Ni24 Ni 0.88017 0.63469 0.63012 1.00000
  Sn1 Sn 0.25279 0.74721 0.50000 1.00000
  Sn2 Sn 0.74721 0.25279 0.50000 1.00000
  Sn3 Sn 0.50000 0.50000 0.24647 1.00000
  Sn4 Sn 0.50000 0.50000 0.75353 1.00000
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