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LiC5

Alexandria ALEX

Alex-ID: agm005483671 · 空间群: Cm (#8)

基础信息

化学式
LiC5
Alex-ID
agm005483671
元素数
2
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
58.41
ų
晶胞参数 a
3.5282
Å
晶胞参数 b
3.5282
Å
晶胞参数 c
8.8355
Å
α 角
57.85
°
β 角
57.85
°
γ 角
40.13
°

组成

元素组成(原子分数)
组成信息
化学式
LiC5
Li
1.00 · 16.7%
C
5.00 · 83.3%

能量与稳定性

凸包上方能量
1.1545
eV/atom
形成能
1.1449
eV/atom
校正后总能量
-41.1638
eV
原始总能量
-41.1638
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.3415
总磁矩
0.0001
μB

其他信息

原型 ID

AB5_558_spg8

分解产物

LiC6 Li

计算时间

2023-03-21 10:19:21.154939

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: agm005483671).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005483671
data_agm005483671
_cell_length_a     3.52821
_cell_length_b     3.52821
_cell_length_c     8.83546
_cell_angle_alpha  57.84619
_cell_angle_beta   57.84619
_cell_angle_gamma  40.13140
_cell_volume       58.41414
_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 0.52357 0.52357 0.87487 1.00000
  C1 C 0.86572 0.86572 0.11799 1.00000
  C2 C 0.29228 0.29228 0.21858 1.00000
  C3 C 0.95265 0.95265 0.67107 1.00000
  C4 C 0.14598 0.14598 0.41442 1.00000
  C5 C 0.55314 0.55314 0.53640 1.00000
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