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LiInH3

Alexandria ALEX

Alex-ID: agm003733199 · 空间群: C2/m (#12)

基础信息

化学式
LiInH3
Alex-ID
agm003733199
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
123.31
ų
晶胞参数 a
5.2738
Å
晶胞参数 b
6.4607
Å
晶胞参数 c
5.2969
Å
α 角
74.20
°
β 角
78.72
°
γ 角
45.24
°

组成

元素组成(原子分数)
组成信息
化学式
LiInH3
Li
2.00 · 20.0%
In
2.00 · 20.0%
H
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1029
eV/atom
形成能
-0.1029
eV/atom
校正后总能量
-29.8344
eV
原始总能量
-29.8344
eV

电子结构

间接带隙
2.1407
eV
直接带隙
2.5359
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_6180_spg12

分解产物

InH2 LiH

计算时间

2022-04-30 06:22:20.971690

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: agm003733199).

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 agm003733199
data_agm003733199
_cell_length_a     5.27376
_cell_length_b     6.46073
_cell_length_c     5.29693
_cell_angle_alpha  74.20141
_cell_angle_beta   78.72231
_cell_angle_gamma  45.24013
_cell_volume       123.30884
_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 0.81686 0.99826 0.31100 1.00000
  Li2 Li 0.18314 0.00174 0.68900 1.00000
  In1 In 0.26412 0.42061 0.81458 1.00000
  In2 In 0.73587 0.57939 0.18542 1.00000
  H1 H 0.70964 0.20062 0.93490 1.00000
  H2 H 0.16041 0.74283 0.59701 1.00000
  H3 H 0.36380 0.19922 0.59209 1.00000
  H4 H 0.29036 0.79938 0.06510 1.00000
  H5 H 0.83959 0.25717 0.40299 1.00000
  H6 H 0.63620 0.80078 0.40791 1.00000
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