Al2V2FeNi7

Alexandria ALEX

Alex-ID: agm004593232 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Al2V2FeNi7

Alex-ID

agm004593232

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

153.63

Å³

晶胞参数 a

3.3081

晶胞参数 b

3.3081

晶胞参数 c

14.2367

α 角

83.25

β 角

83.25

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Al2V2FeNi7

2.00 · 16.7%

1.00 · 8.3%

7.00 · 58.3%

能量与稳定性

凸包上方能量

0.4504

eV/atom

形成能

0.0635

eV/atom

校正后总能量

-73.9161

原始总能量

-73.9161

电子结构

间接带隙

0.0000

直接带隙

0.0026

费米能级态密度

11.5398

总磁矩

1.9951

μB

其他信息

原型 ID

AB2C2D7_153_spg12

分解产物

V12Fe3Ni AlNi AlVNi6 AlVFe2

计算时间

2023-03-24 03:31:15.994401

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: agm004593232).

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 agm004593232
data_agm004593232
_cell_length_a     3.30806
_cell_length_b     3.30814
_cell_length_c     14.23671
_cell_angle_alpha  83.24832
_cell_angle_beta   83.24818
_cell_angle_gamma  89.99997
_cell_volume       153.63111
_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 0.81017 0.81018 0.37573 1.00000
  Al2 Al 0.18983 0.18982 0.62427 1.00000
  V1 V 0.63355 0.63355 0.73615 1.00000
  V2 V 0.36645 0.36645 0.26385 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.27406 0.27406 0.44793 1.00000
  Ni3 Ni 0.72594 0.72594 0.55207 1.00000
  Ni4 Ni 0.93047 0.43047 0.13674 1.00000
  Ni5 Ni 0.43046 0.93048 0.13674 1.00000
  Ni6 Ni 0.56954 0.06952 0.86326 1.00000
  Ni7 Ni 0.06953 0.56953 0.86326 1.00000

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