Al(V4Fe)2

Alexandria ALEX

Alex-ID: agm003523968 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Al(V4Fe)2

Alex-ID

agm003523968

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

146.04

Å³

晶胞参数 a

4.6217

晶胞参数 b

7.0615

晶胞参数 c

7.0615

α 角

39.89

β 角

81.65

γ 角

81.65

组成

元素组成（原子分数）

组成信息

化学式

Al(V4Fe)2

1.00 · 9.1%

8.00 · 72.7%

2.00 · 18.2%

能量与稳定性

凸包上方能量

0.1977

eV/atom

形成能

0.0197

eV/atom

校正后总能量

-93.4029

原始总能量

-93.4029

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.1332

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C8_322_spg12

分解产物

AlV6Fe Al(V4Fe)3 AlVFe2

计算时间

2022-03-13 17:47:15.293316

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: agm003523968).

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 agm003523968
data_agm003523968
_cell_length_a     4.62167
_cell_length_b     7.06150
_cell_length_c     7.06150
_cell_angle_alpha  39.89425
_cell_angle_beta   81.65082
_cell_angle_gamma  81.65082
_cell_volume       146.03578
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.41013 0.34434 0.85023 1.00000
  V2 V 0.58987 0.14977 0.65566 1.00000
  V3 V 0.11225 0.78724 0.78724 1.00000
  V4 V 0.88775 0.21276 0.21276 1.00000
  V5 V 0.41013 0.85023 0.34434 1.00000
  V6 V 0.58987 0.65566 0.14977 1.00000
  V7 V 0.91732 0.59101 0.59101 1.00000
  V8 V 0.08268 0.40899 0.40899 1.00000
  Fe1 Fe 0.61480 0.74212 0.74212 1.00000
  Fe2 Fe 0.38520 0.25788 0.25788 1.00000

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