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Li2In

Alexandria ALEX

Alex-ID: agm005508705 · 空间群: P6_3/mmc (#194)

基础信息

化学式
Li2In
Alex-ID
agm005508705
元素数
2
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
221.83
ų
晶胞参数 a
5.6617
Å
晶胞参数 b
5.6617
Å
晶胞参数 c
7.9909
Å
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
Li2In
Li
8.00 · 66.7%
In
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1200
eV/atom
形成能
-0.1588
eV/atom
校正后总能量
-28.2947
eV
原始总能量
-28.2947
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0810
eV
费米能级态密度
5.5496
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2_79_spg194

分解产物

Li2In

计算时间

2023-04-11 09:27:15

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: agm005508705).

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 agm005508705
data_agm005508705
_cell_length_a     5.66172
_cell_length_b     5.66172
_cell_length_c     7.99094
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       221.83226
_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 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.82242 0.64484 0.25000 1.00000
  Li4 Li 0.17758 0.35516 0.75000 1.00000
  Li5 Li 0.35516 0.17758 0.25000 1.00000
  Li6 Li 0.82242 0.17758 0.25000 1.00000
  Li7 Li 0.17758 0.82242 0.75000 1.00000
  Li8 Li 0.64484 0.82242 0.75000 1.00000
  In1 In 0.33333 0.66667 0.06313 1.00000
  In2 In 0.66667 0.33333 0.56313 1.00000
  In3 In 0.66667 0.33333 0.93687 1.00000
  In4 In 0.33333 0.66667 0.43687 1.00000
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