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InH9

Alexandria ALEX

Alex-ID: agm006199079 · 空间群: P1 (#1)

基础信息

化学式
InH9
Alex-ID
agm006199079
元素数
2
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
94.87
ų
晶胞参数 a
4.8449
Å
晶胞参数 b
11.4332
Å
晶胞参数 c
3.1273
Å
α 角
111.44
°
β 角
37.98
°
γ 角
96.91
°

组成

元素组成(原子分数)
组成信息
化学式
InH9
H
9.00 · 90.0%
In
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0876
eV/atom
形成能
0.0666
eV/atom
校正后总能量
-31.2610
eV
原始总能量
-31.2610
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0963
eV
费米能级态密度
0.8617
总磁矩
0.0000
μB

其他信息

原型 ID

AB9_35_spg1

分解产物

InH10 InH2

计算时间

2024-02-02 01:35:42

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: agm006199079).

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 agm006199079
data_agm006199079
_cell_length_a     4.84486
_cell_length_b     11.43319
_cell_length_c     3.12732
_cell_angle_alpha  111.44203
_cell_angle_beta   37.97988
_cell_angle_gamma  96.90767
_cell_volume       94.86700
_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
  H1 H 0.03771 0.88996 0.50595 1.00000
  H2 H 0.99881 0.92935 0.40314 1.00000
  H3 H 0.37798 0.53978 0.58530 1.00000
  H4 H 0.32894 0.09294 0.77283 1.00000
  H5 H 0.36124 0.60412 0.58120 1.00000
  H6 H 0.32377 0.10059 0.45063 1.00000
  H7 H 0.62288 0.76579 0.22119 1.00000
  H8 H 0.33385 0.09317 0.08415 1.00000
  H9 H 0.76630 0.71375 0.83060 1.00000
  In1 In 0.08091 0.32794 0.03317 1.00000
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