Al4VIr5

Alexandria ALEX

Alex-ID: agm003646993 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

Al4VIr5

Alex-ID

agm003646993

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

138.02

Å³

晶胞参数 a

2.9234

晶胞参数 b

2.9234

晶胞参数 c

16.1494

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

Al4VIr5

4.00 · 40.0%

1.00 · 10.0%

5.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.8531

eV/atom

校正后总能量

-76.9368

原始总能量

-76.9368

电子结构

间接带隙

0.0000

直接带隙

0.0069

费米能级态密度

2.7604

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C5_22_spg123

分解产物

Al4VIr5

计算时间

2022-04-06 03:39:03.140621

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: agm003646993).

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 agm003646993
data_agm003646993
_cell_length_a     2.92342
_cell_length_b     2.92342
_cell_length_c     16.14943
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       138.01961
_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 0.20537 1.00000
  Al2 Al 0.00000 0.00000 0.40200 1.00000
  Al3 Al 0.00000 0.00000 0.59800 1.00000
  Al4 Al 0.00000 0.00000 0.79463 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.11010 1.00000
  Ir2 Ir 0.50000 0.50000 0.30538 1.00000
  Ir3 Ir 0.50000 0.50000 0.50000 1.00000
  Ir4 Ir 0.50000 0.50000 0.69462 1.00000
  Ir5 Ir 0.50000 0.50000 0.88990 1.00000

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