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InH2

Alexandria ALEX

Alex-ID: agm071014286 · 空间群: Im-3m (#229)

Alexandria Database API

基础信息

化学式
InH2
Alex-ID
agm071014286
元素数
2
位点数
18
空间群
Im-3m (#229)
晶系
cubic
体积
248.60
ų
晶胞参数 a
6.8608
Å
晶胞参数 b
6.8608
Å
晶胞参数 c
6.8608
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
InH2
In
6.00 · 33.3%
H
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.2534
eV/atom
形成能
0.2302
eV/atom
校正后总能量
-51.3516
eV
原始总能量
-51.3516
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
0.3516
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_6093_spg204

分解产物

InH2

计算时间

2024-08-07 19:04:19.708453

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: agm071014286).

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 agm071014286
data_agm071014286
_cell_length_a     6.86082
_cell_length_b     6.86082
_cell_length_c     6.86082
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       248.60307
_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
  In1 In 0.32434 0.32434 0.00000 1.00000
  In2 In 0.67566 0.67566 0.00000 1.00000
  In3 In 0.00000 0.32434 0.32434 1.00000
  In4 In 0.00000 0.67566 0.67566 1.00000
  In5 In 0.32434 0.00000 0.32434 1.00000
  In6 In 0.67566 0.00000 0.67566 1.00000
  H1 H 0.22502 0.22502 0.45004 1.00000
  H2 H 0.22502 0.77498 0.00000 1.00000
  H3 H 0.77498 0.22502 0.00000 1.00000
  H4 H 0.77498 0.77498 0.54996 1.00000
  H5 H 0.45004 0.22502 0.22502 1.00000
  H6 H 0.00000 0.22502 0.77498 1.00000
  H7 H 0.00000 0.77498 0.22502 1.00000
  H8 H 0.54996 0.77498 0.77498 1.00000
  H9 H 0.22502 0.45004 0.22502 1.00000
  H10 H 0.77498 0.00000 0.22502 1.00000
  H11 H 0.22502 0.00000 0.77498 1.00000
  H12 H 0.77498 0.54996 0.77498 1.00000
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