Li(CoSn)6

Alexandria ALEX

Alex-ID: agm024659741 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式

Li(CoSn)6

Alex-ID

agm024659741

元素数

位点数

空间群

P6/mmm (#191)

晶系

hexagonal

体积

624.76

Å³

晶胞参数 a

9.2362

晶胞参数 b

9.2362

晶胞参数 c

8.4566

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Li(CoSn)6

3.00 · 7.7%

18.00 · 46.2%

能量与稳定性

凸包上方能量

0.0346

eV/atom

形成能

-0.0915

eV/atom

校正后总能量

-209.5890

原始总能量

-209.5890

电子结构

间接带隙

0.0000

直接带隙

0.0104

费米能级态密度

42.5894

总磁矩

2.2005

μB

其他信息

原型 ID

AB6C6_23_spg191

分解产物

CoSn Co LiSn

计算时间

2024-09-14 00:30:11.136521

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: agm024659741).

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 agm024659741
data_agm024659741
_cell_length_a     9.23623
_cell_length_b     9.23623
_cell_length_c     8.45661
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       624.76387
_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
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.66667 0.33333 0.00000 1.00000
  Li3 Li 0.33333 0.66667 0.00000 1.00000
  Co1 Co 0.16663 0.33326 0.24842 1.00000
  Co2 Co 0.83337 0.66674 0.75158 1.00000
  Co3 Co 0.66674 0.83337 0.75158 1.00000
  Co4 Co 0.83337 0.66674 0.24842 1.00000
  Co5 Co 0.33326 0.16663 0.75158 1.00000
  Co6 Co 0.50000 0.00000 0.25168 1.00000
  Co7 Co 0.33326 0.16663 0.24842 1.00000
  Co8 Co 0.16663 0.83337 0.24842 1.00000
  Co9 Co 0.83337 0.16663 0.75158 1.00000
  Co10 Co 0.50000 0.50000 0.74832 1.00000
  Co11 Co 0.16663 0.33326 0.75158 1.00000
  Co12 Co 0.66674 0.83337 0.24842 1.00000
  Co13 Co 0.00000 0.50000 0.74832 1.00000
  Co14 Co 0.83337 0.16663 0.24842 1.00000
  Co15 Co 0.16663 0.83337 0.75158 1.00000
  Co16 Co 0.50000 0.50000 0.25168 1.00000
  Co17 Co 0.50000 0.00000 0.74832 1.00000
  Co18 Co 0.00000 0.50000 0.25168 1.00000
  Sn1 Sn 0.33333 0.66667 0.31893 1.00000
  Sn2 Sn 0.66667 0.33333 0.31893 1.00000
  Sn3 Sn 0.00000 0.66890 0.50000 1.00000
  Sn4 Sn 0.66422 0.66422 0.00000 1.00000
  Sn5 Sn 0.66667 0.33333 0.68107 1.00000
  Sn6 Sn 0.33110 0.33110 0.50000 1.00000
  Sn7 Sn 0.33333 0.66667 0.68107 1.00000
  Sn8 Sn 0.00000 0.33110 0.50000 1.00000
  Sn9 Sn 0.66890 0.00000 0.50000 1.00000
  Sn10 Sn 0.00000 0.66422 0.00000 1.00000
  Sn11 Sn 0.00000 0.00000 0.17994 1.00000
  Sn12 Sn 0.33578 0.00000 0.00000 1.00000
  Sn13 Sn 0.33578 0.33578 0.00000 1.00000
  Sn14 Sn 0.66422 0.00000 0.00000 1.00000
  Sn15 Sn 0.00000 0.00000 0.82006 1.00000
  Sn16 Sn 0.66890 0.66890 0.50000 1.00000
  Sn17 Sn 0.00000 0.33578 0.00000 1.00000
  Sn18 Sn 0.33110 0.00000 0.50000 1.00000

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