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LiRu

Alexandria ALEX

Alex-ID: agm005482260 · 空间群: Cm (#8)

基础信息

化学式
LiRu
Alex-ID
agm005482260
元素数
2
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
84.01
ų
晶胞参数 a
5.3611
Å
晶胞参数 b
5.3611
Å
晶胞参数 c
6.2493
Å
α 角
77.76
°
β 角
77.76
°
γ 角
28.64
°

组成

元素组成(原子分数)
组成信息
化学式
LiRu
Li
3.00 · 50.0%
Ru
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.1745
eV/atom
形成能
0.1745
eV/atom
校正后总能量
-32.5219
eV
原始总能量
-32.5219
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
3.8008
总磁矩
0.0001
μB

其他信息

原型 ID

AB_37_spg8

分解产物

Ru Li

计算时间

2023-03-21 10:37:39.272660

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: agm005482260).

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 agm005482260
data_agm005482260
_cell_length_a     5.36110
_cell_length_b     5.36110
_cell_length_c     6.24934
_cell_angle_alpha  77.75899
_cell_angle_beta   77.75899
_cell_angle_gamma  28.64177
_cell_volume       84.00860
_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 0.01451 0.01451 0.99673 1.00000
  Li2 Li 0.65875 0.65875 0.65231 1.00000
  Li3 Li 0.61112 0.61112 0.29159 1.00000
  Ru1 Ru 0.34294 0.34294 0.31684 1.00000
  Ru2 Ru 0.91514 0.91514 0.62365 1.00000
  Ru3 Ru 0.29086 0.29086 0.95222 1.00000
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