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Sc8Al3Zn

Alexandria ALEX

Alex-ID: agm054124073 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式
Sc8Al3Zn
Alex-ID
agm054124073
元素数
3
位点数
24
空间群
P6_3mc (#186)
晶系
hexagonal
体积
507.69
ų
晶胞参数 a
9.7546
Å
晶胞参数 b
9.7546
Å
晶胞参数 c
6.1610
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sc8Al3Zn
Sc
16.00 · 66.7%
Al
6.00 · 25.0%
Zn
2.00 · 8.3%

能量与稳定性

凸包上方能量
0.0030
eV/atom
形成能
-0.3268
eV/atom
校正后总能量
-134.1784
eV
原始总能量
-134.1784
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
24.7674
总磁矩
0.0002
μB

其他信息

原型 ID

AB3C8_6_spg186

分解产物

Sc2Zn Sc2Al

计算时间

2025-02-04 06:52:44

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: agm054124073).

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 agm054124073
data_agm054124073
_cell_length_a     9.75458
_cell_length_b     9.75458
_cell_length_c     6.16103
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       507.69266
_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
  Sc1 Sc 0.00000 0.00000 0.27829 1.00000
  Sc2 Sc 0.00000 0.00000 0.77829 1.00000
  Sc3 Sc 0.16999 0.83001 0.01979 1.00000
  Sc4 Sc 0.83001 0.16999 0.51979 1.00000
  Sc5 Sc 0.16999 0.33997 0.01979 1.00000
  Sc6 Sc 0.66003 0.83001 0.01979 1.00000
  Sc7 Sc 0.33997 0.16999 0.51979 1.00000
  Sc8 Sc 0.83001 0.66003 0.51979 1.00000
  Sc9 Sc 0.33333 0.66667 0.61039 1.00000
  Sc10 Sc 0.66667 0.33333 0.11039 1.00000
  Sc11 Sc 0.48533 0.51467 0.29271 1.00000
  Sc12 Sc 0.51467 0.48533 0.79271 1.00000
  Sc13 Sc 0.48533 0.97067 0.29271 1.00000
  Sc14 Sc 0.02933 0.51467 0.29271 1.00000
  Sc15 Sc 0.97067 0.48533 0.79271 1.00000
  Sc16 Sc 0.51467 0.02933 0.79271 1.00000
  Al1 Al 0.16547 0.83453 0.52643 1.00000
  Al2 Al 0.83453 0.16547 0.02643 1.00000
  Al3 Al 0.16547 0.33095 0.52643 1.00000
  Al4 Al 0.66905 0.83453 0.52643 1.00000
  Al5 Al 0.33095 0.16547 0.02643 1.00000
  Al6 Al 0.83453 0.66905 0.02643 1.00000
  Zn1 Zn 0.33333 0.66667 0.06739 1.00000
  Zn2 Zn 0.66667 0.33333 0.56739 1.00000
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