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LiInSb

Alexandria ALEX

Alex-ID: agm005656201 · 空间群: P6_3mc (#186)

基础信息

化学式
LiInSb
Alex-ID
agm005656201
元素数
3
位点数
6
空间群
P6_3mc (#186)
晶系
hexagonal
体积
167.56
ų
晶胞参数 a
4.5989
Å
晶胞参数 b
4.6003
Å
晶胞参数 c
9.1431
Å
α 角
90.00
°
β 角
90.00
°
γ 角
60.03
°

组成

元素组成(原子分数)
组成信息
化学式
LiInSb
Li
2.00 · 33.3%
In
2.00 · 33.3%
Sb
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1563
eV/atom
形成能
-0.1697
eV/atom
校正后总能量
-18.6300
eV
原始总能量
-18.6300
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0994
eV
费米能级态密度
2.9814
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_16_spg194

分解产物

Li3Sb InSb In

计算时间

2023-06-17 18:30:06.359748

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: agm005656201).

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 agm005656201
data_agm005656201
_cell_length_a     4.59888
_cell_length_b     4.60026
_cell_length_c     9.14311
_cell_angle_alpha  90.00147
_cell_angle_beta   89.99996
_cell_angle_gamma  60.02657
_cell_volume       167.56193
_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 0.62661 0.88660 0.45526 1.00000
  Li2 Li 0.62895 0.88330 0.95526 1.00000
  In1 In 0.96235 0.21599 0.67549 1.00000
  In2 In 0.29322 0.55388 0.17549 1.00000
  Sb1 Sb 0.95964 0.22076 0.32908 1.00000
  Sb2 Sb 0.29592 0.54914 0.82908 1.00000
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