Li(CuS)3

Alexandria ALEX

Alex-ID: agm005957166 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

Li(CuS)3

Alex-ID

agm005957166

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

232.23

Å³

晶胞参数 a

6.5512

晶胞参数 b

6.5512

晶胞参数 c

7.3038

α 角

63.35

β 角

63.35

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Li(CuS)3

2.00 · 14.3%

6.00 · 42.9%

能量与稳定性

凸包上方能量

0.0306

eV/atom

形成能

-0.6628

eV/atom

校正后总能量

-62.8312

原始总能量

-58.8504

电子结构

间接带隙

0.0000

直接带隙

0.0389

费米能级态密度

13.4754

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3_406_spg148

分解产物

Cu3S2 CuS Li2S

计算时间

2023-08-06 05:54:56.519178

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: agm005957166).

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 agm005957166
data_agm005957166
_cell_length_a     6.55123
_cell_length_b     6.55123
_cell_length_c     7.30376
_cell_angle_alpha  63.35360
_cell_angle_beta   63.35360
_cell_angle_gamma  60.00000
_cell_volume       232.23306
_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 0.33385 0.33385 0.99845 1.00000
  Li2 Li 0.66615 0.66615 0.00155 1.00000
  Cu1 Cu 0.44961 0.79059 0.63853 1.00000
  Cu2 Cu 0.79059 0.12126 0.63853 1.00000
  Cu3 Cu 0.12126 0.44961 0.63853 1.00000
  Cu4 Cu 0.87874 0.55039 0.36147 1.00000
  Cu5 Cu 0.20941 0.87874 0.36147 1.00000
  Cu6 Cu 0.55039 0.20941 0.36147 1.00000
  S1 S 0.25136 0.57840 0.25431 1.00000
  S2 S 0.91594 0.25136 0.25431 1.00000
  S3 S 0.57840 0.91594 0.25431 1.00000
  S4 S 0.42160 0.08406 0.74569 1.00000
  S5 S 0.08406 0.74864 0.74569 1.00000
  S6 S 0.74864 0.42160 0.74569 1.00000

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