Li8NbS6

Alexandria ALEX

Alex-ID: agm003239155 · 空间群: P6_3cm (#185)

Alexandria Database API

基础信息

化学式

Li8NbS6

Alex-ID

agm003239155

元素数

位点数

空间群

P6_3cm (#185)

晶系

hexagonal

体积

566.30

Å³

晶胞参数 a

6.9661

晶胞参数 b

6.9661

晶胞参数 c

13.4753

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

Li8NbS6

16.00 · 53.3%

2.00 · 6.7%

12.00 · 40.0%

能量与稳定性

凸包上方能量

0.0949

eV/atom

形成能

-1.4595

eV/atom

校正后总能量

-144.0754

原始总能量

-136.1138

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.0755

总磁矩

2.0004

μB

其他信息

原型 ID

AB6C8_10_spg185

分解产物

Li9(NbS2)14 Nb2S9 Li2S

计算时间

2021-12-15 04:00:23.388434

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: agm003239155).

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 agm003239155
data_agm003239155
_cell_length_a     6.96610
_cell_length_b     6.96610
_cell_length_c     13.47534
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       566.30372
_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 0.67690 0.76530 1.00000
  Li2 Li 0.00000 0.62357 0.13166 1.00000
  Li3 Li 1.00000 0.37643 0.63166 1.00000
  Li4 Li 1.00000 0.32310 0.26530 1.00000
  Li5 Li 0.33333 0.66667 0.40000 1.00000
  Li6 Li 0.33333 0.66667 0.90000 1.00000
  Li7 Li 0.32310 0.32310 0.76530 1.00000
  Li8 Li 0.37643 0.37643 0.13166 1.00000
  Li9 Li 0.62357 0.62357 0.63166 1.00000
  Li10 Li 0.32310 1.00000 0.26530 1.00000
  Li11 Li 0.67690 0.67690 0.26530 1.00000
  Li12 Li 0.37643 1.00000 0.63166 1.00000
  Li13 Li 0.66667 0.33333 0.90000 1.00000
  Li14 Li 0.66667 0.33333 0.40000 1.00000
  Li15 Li 0.62357 0.00000 0.13166 1.00000
  Li16 Li 0.67690 0.00000 0.76530 1.00000
  Nb1 Nb 0.00000 0.00000 0.99795 1.00000
  Nb2 Nb 0.00000 0.00000 0.49795 1.00000
  S1 S 1.00000 0.67738 0.94984 1.00000
  S2 S 0.00000 0.32262 0.44984 1.00000
  S3 S 0.33333 0.66667 0.21544 1.00000
  S4 S 0.00000 0.00000 0.17562 1.00000
  S5 S 0.00000 0.00000 0.67562 1.00000
  S6 S 0.33333 0.66667 0.71544 1.00000
  S7 S 0.32262 0.32262 0.94984 1.00000
  S8 S 0.32262 0.00000 0.44984 1.00000
  S9 S 0.67738 0.67738 0.44984 1.00000
  S10 S 0.66667 0.33333 0.71544 1.00000
  S11 S 0.66667 0.33333 0.21544 1.00000
  S12 S 0.67738 1.00000 0.94984 1.00000

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