Al20(CoB2)3

Alexandria ALEX

Alex-ID: agm005287367 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

Al20(CoB2)3

Alex-ID

agm005287367

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

371.93

Å³

晶胞参数 a

8.0722

晶胞参数 b

8.0722

晶胞参数 c

8.0722

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Al20(CoB2)3

20.00 · 69.0%

3.00 · 10.3%

6.00 · 20.7%

能量与稳定性

凸包上方能量

0.3024

eV/atom

形成能

0.0992

eV/atom

校正后总能量

-133.4705

原始总能量

-133.4705

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.6508

总磁矩

-0.0003

μB

其他信息

原型 ID

A3B6C20_0_spg225

分解产物

Al9Co2 Al AlB2

计算时间

2023-05-12 10:36:10.466260

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: agm005287367).

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 agm005287367
data_agm005287367
_cell_length_a     8.07221
_cell_length_b     8.07221
_cell_length_c     8.07221
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       371.93117
_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 0.37673 0.37673 0.37673 1.00000
  Al2 Al 0.62327 0.62327 0.62327 1.00000
  Al3 Al 0.86982 0.37673 0.37673 1.00000
  Al4 Al 0.37673 0.37673 0.86982 1.00000
  Al5 Al 0.13018 0.62327 0.62327 1.00000
  Al6 Al 0.62327 0.62327 0.13018 1.00000
  Al7 Al 0.37673 0.86982 0.37673 1.00000
  Al8 Al 0.62327 0.13018 0.62327 1.00000
  Al9 Al 0.00000 0.33565 0.00000 1.00000
  Al10 Al 0.00000 0.66435 0.00000 1.00000
  Al11 Al 0.66435 0.00000 0.33565 1.00000
  Al12 Al 0.33565 0.00000 0.66435 1.00000
  Al13 Al 0.00000 0.00000 0.33565 1.00000
  Al14 Al 0.33565 0.66435 0.00000 1.00000
  Al15 Al 0.00000 0.00000 0.66435 1.00000
  Al16 Al 0.66435 0.33565 0.00000 1.00000
  Al17 Al 0.33565 0.00000 0.00000 1.00000
  Al18 Al 0.66435 0.00000 0.00000 1.00000
  Al19 Al 0.00000 0.66435 0.33565 1.00000
  Al20 Al 0.00000 0.33565 0.66435 1.00000
  Co1 Co 0.25000 0.25000 0.25000 1.00000
  Co2 Co 0.75000 0.75000 0.75000 1.00000
  Co3 Co 0.00000 0.00000 0.00000 1.00000
  B1 B 0.28302 0.71698 0.28302 1.00000
  B2 B 0.71698 0.28302 0.71698 1.00000
  B3 B 0.28302 0.28302 0.71698 1.00000
  B4 B 0.71698 0.71698 0.28302 1.00000
  B5 B 0.71698 0.28302 0.28302 1.00000
  B6 B 0.28302 0.71698 0.71698 1.00000

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