Li8FeS6

Alexandria ALEX

Alex-ID: agm005247302 · 空间群: P6_3cm (#185)

Alexandria Database API

基础信息

化学式

Li8FeS6

Alex-ID

agm005247302

元素数

位点数

空间群

P6_3cm (#185)

晶系

hexagonal

体积

540.84

Å³

晶胞参数 a

6.8155

晶胞参数 b

6.8155

晶胞参数 c

13.4446

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

Li8FeS6

16.00 · 53.3%

2.00 · 6.7%

12.00 · 40.0%

能量与稳定性

凸包上方能量

0.1022

eV/atom

形成能

-1.3326

eV/atom

校正后总能量

-137.0552

原始总能量

-129.0937

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

10.9025

总磁矩

7.9964

μB

其他信息

原型 ID

AB6C8_10_spg185

分解产物

Li2S FeS2

计算时间

2023-05-14 04:28:52.110216

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: agm005247302).

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 agm005247302
data_agm005247302
_cell_length_a     6.81545
_cell_length_b     6.81545
_cell_length_c     13.44464
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       540.84040
_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 0.68572 0.76643 1.00000
  Li2 Li 0.00000 0.63134 0.13032 1.00000
  Li3 Li 0.00000 0.36866 0.63032 1.00000
  Li4 Li 0.00000 0.31428 0.26643 1.00000
  Li5 Li 0.33333 0.66667 0.40063 1.00000
  Li6 Li 0.33333 0.66667 0.90063 1.00000
  Li7 Li 0.31428 0.31428 0.76643 1.00000
  Li8 Li 0.36866 0.36866 0.13032 1.00000
  Li9 Li 0.63134 0.63134 0.63032 1.00000
  Li10 Li 0.31428 0.00000 0.26643 1.00000
  Li11 Li 0.68572 0.68572 0.26643 1.00000
  Li12 Li 0.36866 0.00000 0.63032 1.00000
  Li13 Li 0.66667 0.33333 0.90063 1.00000
  Li14 Li 0.66667 0.33333 0.40063 1.00000
  Li15 Li 0.63134 0.00000 0.13032 1.00000
  Li16 Li 0.68572 0.00000 0.76643 1.00000
  Fe1 Fe 0.00000 0.00000 0.00094 1.00000
  Fe2 Fe 0.00000 0.00000 0.50094 1.00000
  S1 S 0.00000 0.69497 0.95053 1.00000
  S2 S 0.00000 0.30503 0.45053 1.00000
  S3 S 0.33333 0.66667 0.21683 1.00000
  S4 S 0.00000 0.00000 0.17064 1.00000
  S5 S 0.00000 0.00000 0.67064 1.00000
  S6 S 0.33333 0.66667 0.71683 1.00000
  S7 S 0.30503 0.30503 0.95053 1.00000
  S8 S 0.30503 0.00000 0.45053 1.00000
  S9 S 0.69497 0.69497 0.45053 1.00000
  S10 S 0.66667 0.33333 0.71683 1.00000
  S11 S 0.66667 0.33333 0.21683 1.00000
  S12 S 0.69497 0.00000 0.95053 1.00000

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