Li(FeSn)6

Alexandria ALEX

Alex-ID: agm024409312 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式

Li(FeSn)6

Alex-ID

agm024409312

元素数

位点数

空间群

P6/mmm (#191)

晶系

hexagonal

体积

656.92

Å³

晶胞参数 a

9.2640

晶胞参数 b

9.2640

晶胞参数 c

8.8386

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(FeSn)6

3.00 · 7.7%

18.00 · 46.2%

能量与稳定性

凸包上方能量

0.0206

eV/atom

形成能

-0.0329

eV/atom

校正后总能量

-231.4040

原始总能量

-231.4040

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

25.4609

总磁矩

35.8892

μB

其他信息

原型 ID

AB6C6_23_spg191

分解产物

FeSn Fe LiSn

计算时间

2025-02-02 09:19:08

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: agm024409312).

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 agm024409312
data_agm024409312
_cell_length_a     9.26402
_cell_length_b     9.26402
_cell_length_c     8.83859
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       656.91935
_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
  Fe1 Fe 0.16684 0.33368 0.24825 1.00000
  Fe2 Fe 0.83316 0.66632 0.75175 1.00000
  Fe3 Fe 0.66632 0.83316 0.75175 1.00000
  Fe4 Fe 0.83316 0.66632 0.24825 1.00000
  Fe5 Fe 0.33368 0.16684 0.75175 1.00000
  Fe6 Fe 0.50000 0.00000 0.25182 1.00000
  Fe7 Fe 0.33368 0.16684 0.24825 1.00000
  Fe8 Fe 0.16684 0.83316 0.24825 1.00000
  Fe9 Fe 0.83316 0.16684 0.75175 1.00000
  Fe10 Fe 0.50000 0.50000 0.74818 1.00000
  Fe11 Fe 0.16684 0.33368 0.75175 1.00000
  Fe12 Fe 0.66632 0.83316 0.24825 1.00000
  Fe13 Fe 0.00000 0.50000 0.74818 1.00000
  Fe14 Fe 0.83316 0.16684 0.24825 1.00000
  Fe15 Fe 0.16684 0.83316 0.75175 1.00000
  Fe16 Fe 0.50000 0.50000 0.25182 1.00000
  Fe17 Fe 0.50000 0.00000 0.74818 1.00000
  Fe18 Fe 0.00000 0.50000 0.25182 1.00000
  Sn1 Sn 0.33333 0.66667 0.32738 1.00000
  Sn2 Sn 0.66667 0.33333 0.32738 1.00000
  Sn3 Sn 0.00000 0.67043 0.50000 1.00000
  Sn4 Sn 0.66270 0.66270 0.00000 1.00000
  Sn5 Sn 0.66667 0.33333 0.67262 1.00000
  Sn6 Sn 0.32957 0.32957 0.50000 1.00000
  Sn7 Sn 0.33333 0.66667 0.67262 1.00000
  Sn8 Sn 0.00000 0.32957 0.50000 1.00000
  Sn9 Sn 0.67043 0.00000 0.50000 1.00000
  Sn10 Sn 0.00000 0.66270 0.00000 1.00000
  Sn11 Sn 0.00000 0.00000 0.17059 1.00000
  Sn12 Sn 0.33730 0.00000 0.00000 1.00000
  Sn13 Sn 0.33730 0.33730 0.00000 1.00000
  Sn14 Sn 0.66270 0.00000 0.00000 1.00000
  Sn15 Sn 0.00000 0.00000 0.82941 1.00000
  Sn16 Sn 0.67043 0.67043 0.50000 1.00000
  Sn17 Sn 0.00000 0.33730 0.00000 1.00000
  Sn18 Sn 0.32957 0.00000 0.50000 1.00000

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