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AlH2I3

Alexandria ALEX

Alex-ID: agm005666484 · 空间群: C2/c (#15)

基础信息

化学式
AlH2I3
Alex-ID
agm005666484
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
453.05
ų
晶胞参数 a
7.8526
Å
晶胞参数 b
7.8526
Å
晶胞参数 c
7.5196
Å
α 角
82.39
°
β 角
82.39
°
γ 角
83.08
°

组成

元素组成(原子分数)
组成信息
化学式
AlH2I3
Al
2.00 · 16.7%
H
4.00 · 33.3%
I
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.7362
eV/atom
形成能
0.2942
eV/atom
校正后总能量
-26.2202
eV
原始总能量
-26.2202
eV

电子结构

间接带隙
2.2270
eV
直接带隙
2.3457
eV
费米能级态密度
0.0000
总磁矩
3.9188
μB

其他信息

原型 ID

AB2C3_1016_spg15

分解产物

AlH9 H9I AlI3

计算时间

2023-07-12 11:10:08.898767

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: agm005666484).

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 agm005666484
data_agm005666484
_cell_length_a     7.85257
_cell_length_b     7.85257
_cell_length_c     7.51963
_cell_angle_alpha  82.39232
_cell_angle_beta   82.39232
_cell_angle_gamma  83.08459
_cell_volume       453.05029
_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
  Al1 Al 0.07412 0.92588 0.25000 1.00000
  Al2 Al 0.92588 0.07412 0.75000 1.00000
  H1 H 0.82276 0.48462 0.31358 1.00000
  H2 H 0.48462 0.82276 0.81358 1.00000
  H3 H 0.51538 0.17724 0.18642 1.00000
  H4 H 0.17724 0.51538 0.68642 1.00000
  I1 I 0.68451 0.31549 0.75000 1.00000
  I2 I 0.31549 0.68451 0.25000 1.00000
  I3 I 0.09797 0.20589 0.02535 1.00000
  I4 I 0.79411 0.90203 0.47465 1.00000
  I5 I 0.20589 0.09797 0.52535 1.00000
  I6 I 0.90203 0.79411 0.97465 1.00000
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