Al8V3Fe4

Alexandria ALEX

Alex-ID: agm008353553 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

Al8V3Fe4

Alex-ID

agm008353553

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

398.29

Å³

晶胞参数 a

8.2585

晶胞参数 b

8.2585

晶胞参数 c

8.2585

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Al8V3Fe4

16.00 · 53.3%

6.00 · 20.0%

8.00 · 26.7%

能量与稳定性

凸包上方能量

0.0946

eV/atom

形成能

-0.2618

eV/atom

校正后总能量

-190.1962

原始总能量

-190.1962

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

22.9842

总磁矩

4.5713

μB

其他信息

原型 ID

A3B4C8_161_spg139

分解产物

Al2Fe Al3V AlVFe2

计算时间

2024-05-28 07:16:42.188074

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: agm008353553).

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 agm008353553
data_agm008353553
_cell_length_a     8.25855
_cell_length_b     8.25855
_cell_length_c     8.25855
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       398.28719
_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 0.37982 0.86054 0.37982 1.00000
  Al2 Al 0.62018 0.13946 0.62018 1.00000
  Al3 Al 0.86054 0.37982 0.37982 1.00000
  Al4 Al 0.37982 0.37982 0.86054 1.00000
  Al5 Al 0.13946 0.62018 0.62018 1.00000
  Al6 Al 0.62018 0.62018 0.13946 1.00000
  Al7 Al 0.37982 0.37982 0.37982 1.00000
  Al8 Al 0.62018 0.62018 0.62018 1.00000
  Al9 Al 0.15365 0.53904 0.15365 1.00000
  Al10 Al 0.84635 0.46096 0.84635 1.00000
  Al11 Al 0.53904 0.15365 0.15365 1.00000
  Al12 Al 0.15365 0.15365 0.53904 1.00000
  Al13 Al 0.46096 0.84635 0.84635 1.00000
  Al14 Al 0.84635 0.84635 0.46096 1.00000
  Al15 Al 0.15365 0.15365 0.15365 1.00000
  Al16 Al 0.84635 0.84635 0.84635 1.00000
  V1 V 0.21157 0.78843 0.21157 1.00000
  V2 V 0.78843 0.21157 0.78843 1.00000
  V3 V 0.21157 0.78843 0.78843 1.00000
  V4 V 0.78843 0.21157 0.21157 1.00000
  V5 V 0.78843 0.78843 0.21157 1.00000
  V6 V 0.21157 0.21157 0.78843 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Fe4 Fe 0.50000 0.00000 0.00000 1.00000
  Fe5 Fe 0.00000 0.50000 0.50000 1.00000
  Fe6 Fe 0.00000 0.00000 0.50000 1.00000
  Fe7 Fe 0.50000 0.50000 0.00000 1.00000
  Fe8 Fe 0.00000 0.00000 0.00000 1.00000

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