Al5(V2Co)2

Alexandria ALEX

Alex-ID: agm012630007 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Al5(V2Co)2

Alex-ID

agm012630007

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

301.60

Å³

晶胞参数 a

9.2552

晶胞参数 b

9.2552

晶胞参数 c

9.2552

α 角

148.67

β 角

132.50

γ 角

58.01

组成

元素组成（原子分数）

组成信息

化学式

Al5(V2Co)2

10.00 · 45.5%

8.00 · 36.4%

4.00 · 18.2%

能量与稳定性

凸包上方能量

0.2079

eV/atom

形成能

-0.1551

eV/atom

校正后总能量

-142.3116

原始总能量

-142.3116

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

16.1468

总磁矩

0.6227

μB

其他信息

原型 ID

A2B4C5_687_spg12

分解产物

AlV3 AlV AlCo

计算时间

2024-06-24 11:54:19.808357

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: agm012630007).

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 agm012630007
data_agm012630007
_cell_length_a     9.25518
_cell_length_b     9.25518
_cell_length_c     9.25518
_cell_angle_alpha  148.67132
_cell_angle_beta   132.49799
_cell_angle_gamma  58.01056
_cell_volume       301.59723
_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 0.50000 0.25000 0.75000 1.00000
  Al2 Al 0.50000 0.75000 0.25000 1.00000
  Al3 Al 0.16984 0.56961 0.60023 1.00000
  Al4 Al 0.83016 0.43039 0.39977 1.00000
  Al5 Al 0.03062 0.93039 0.10023 1.00000
  Al6 Al 0.96938 0.06961 0.89977 1.00000
  Al7 Al 0.48359 0.77316 0.71043 1.00000
  Al8 Al 0.51641 0.22684 0.28957 1.00000
  Al9 Al 0.06273 0.27316 0.78957 1.00000
  Al10 Al 0.93727 0.72684 0.21043 1.00000
  V1 V 0.67422 0.92514 0.74908 1.00000
  V2 V 0.32578 0.07486 0.25092 1.00000
  V3 V 0.82395 0.57486 0.24908 1.00000
  V4 V 0.17605 0.42514 0.75092 1.00000
  V5 V 0.55378 0.63831 0.91548 1.00000
  V6 V 0.44622 0.36169 0.08452 1.00000
  V7 V 0.27717 0.86169 0.41548 1.00000
  V8 V 0.72283 0.13831 0.58452 1.00000
  Co1 Co 0.18944 0.93944 0.75000 1.00000
  Co2 Co 0.81056 0.56056 0.75000 1.00000
  Co3 Co 0.81056 0.06056 0.25000 1.00000
  Co4 Co 0.18944 0.43944 0.25000 1.00000

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