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Al2V5Cr2Fe

Alexandria ALEX

Alex-ID: agm005144476 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Al2V5Cr2Fe
Alex-ID
agm005144476
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
274.60
ų
晶胞参数 a
2.9318
Å
晶胞参数 b
9.6780
Å
晶胞参数 c
9.6780
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Al2V5Cr2Fe
Al
4.00 · 20.0%
V
10.00 · 50.0%
Cr
4.00 · 20.0%
Fe
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.3119
eV/atom
形成能
0.1066
eV/atom
校正后总能量
-159.4554
eV
原始总能量
-159.4554
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
15.2455
总磁矩
-0.0002
μB

其他信息

原型 ID

AB2C2D5_6_spg127

分解产物

V6Cr5Fe V6Cr2Fe AlV AlVFe2

计算时间

2022-07-14 11:36:52.777317

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: agm005144476).

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 agm005144476
data_agm005144476
_cell_length_a     2.93179
_cell_length_b     9.67802
_cell_length_c     9.67802
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.60306
_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 0.67133 0.17133 1.00000
  Al2 Al 0.00000 0.32867 0.82867 1.00000
  Al3 Al 0.00000 0.17133 0.32867 1.00000
  Al4 Al 0.00000 0.82867 0.67133 1.00000
  V1 V 0.50000 0.19041 0.06806 1.00000
  V2 V 0.50000 0.80959 0.93194 1.00000
  V3 V 0.50000 0.06806 0.80959 1.00000
  V4 V 0.50000 0.69041 0.43194 1.00000
  V5 V 0.50000 0.93194 0.19041 1.00000
  V6 V 0.50000 0.30959 0.56806 1.00000
  V7 V 0.50000 0.56806 0.69041 1.00000
  V8 V 0.50000 0.43194 0.30959 1.00000
  V9 V 0.50000 0.50000 0.00000 1.00000
  V10 V 0.50000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.13210 0.63210 1.00000
  Cr2 Cr 0.00000 0.86790 0.36790 1.00000
  Cr3 Cr 0.00000 0.63210 0.86790 1.00000
  Cr4 Cr 0.00000 0.36790 0.13210 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
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