Li14Co2S9

Alexandria ALEX

Alex-ID: agm005254161 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式

Li14Co2S9

Alex-ID

agm005254161

元素数

位点数

空间群

P-3 (#147)

晶系

trigonal

体积

416.35

Å³

晶胞参数 a

6.9996

晶胞参数 b

6.9996

晶胞参数 c

9.8126

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

Li14Co2S9

14.00 · 56.0%

2.00 · 8.0%

9.00 · 36.0%

能量与稳定性

凸包上方能量

0.0772

eV/atom

形成能

-1.3570

eV/atom

校正后总能量

-112.1136

原始总能量

-106.1425

电子结构

间接带隙

0.6085

直接带隙

0.6085

费米能级态密度

-0.6976

总磁矩

6.0002

μB

其他信息

原型 ID

A2B9C14_0_spg147

分解产物

Co9S8 Li2S Co3S4

计算时间

2023-05-10 06:04:28.850485

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: agm005254161).

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 agm005254161
data_agm005254161
_cell_length_a     6.99963
_cell_length_b     6.99963
_cell_length_c     9.81257
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       416.35476
_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 0.01711 0.67120 0.91040 1.00000
  Li2 Li 0.32376 0.95901 0.59210 1.00000
  Li3 Li 0.04099 0.36475 0.59210 1.00000
  Li4 Li 0.00000 0.00000 0.24988 1.00000
  Li5 Li 0.00000 0.00000 0.75012 1.00000
  Li6 Li 0.32880 0.34590 0.91040 1.00000
  Li7 Li 0.65410 0.98289 0.91040 1.00000
  Li8 Li 0.36475 0.32376 0.40790 1.00000
  Li9 Li 0.63525 0.67624 0.59210 1.00000
  Li10 Li 0.34590 0.01711 0.08960 1.00000
  Li11 Li 0.67120 0.65410 0.08960 1.00000
  Li12 Li 0.95901 0.63525 0.40790 1.00000
  Li13 Li 0.67624 0.04099 0.40790 1.00000
  Li14 Li 0.98289 0.32880 0.08960 1.00000
  Co1 Co 0.33333 0.66667 0.25591 1.00000
  Co2 Co 0.66667 0.33333 0.74409 1.00000
  S1 S 0.30882 0.96391 0.33752 1.00000
  S2 S 0.03609 0.34492 0.33752 1.00000
  S3 S 0.33333 0.66667 0.02041 1.00000
  S4 S 0.00000 0.00000 0.00000 1.00000
  S5 S 0.34492 0.30882 0.66248 1.00000
  S6 S 0.65508 0.69118 0.33752 1.00000
  S7 S 0.66667 0.33333 0.97959 1.00000
  S8 S 0.96391 0.65508 0.66248 1.00000
  S9 S 0.69118 0.03609 0.66248 1.00000

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