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AlIn(FeH4)2

Alexandria ALEX

Alex-ID: agm007472746 · 空间群: C2/m (#12)

基础信息

化学式
AlIn(FeH4)2
Alex-ID
agm007472746
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
88.35
ų
晶胞参数 a
4.5758
Å
晶胞参数 b
4.5758
Å
晶胞参数 c
7.9431
Å
α 角
57.22
°
β 角
122.78
°
γ 角
139.41
°

组成

元素组成(原子分数)
组成信息
化学式
AlIn(FeH4)2
Al
1.00 · 8.3%
In
1.00 · 8.3%
Fe
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1449
eV/atom
形成能
0.0487
eV/atom
校正后总能量
-48.7741
eV
原始总能量
-48.7741
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0844
eV
费米能级态密度
1.6226
总磁矩
0.9243
μB

其他信息

原型 ID

ABC2D8_40_spg2

分解产物

AlFeH3 InH10 InH2 FeH

计算时间

2025-05-27 06:32:35

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: agm007472746).

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 agm007472746
data_agm007472746
_cell_length_a     4.57579
_cell_length_b     4.57579
_cell_length_c     7.94311
_cell_angle_alpha  57.21789
_cell_angle_beta   122.78211
_cell_angle_gamma  139.41334
_cell_volume       88.35200
_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 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.37996 0.62004 0.67148 1.00000
  Fe2 Fe 0.62004 0.37996 0.32852 1.00000
  H1 H 0.73965 0.26035 0.23226 1.00000
  H2 H 0.74578 0.25422 0.58545 1.00000
  H3 H 0.26035 0.73965 0.76774 1.00000
  H4 H 0.25422 0.74578 0.41455 1.00000
  H5 H 0.40192 0.23838 0.77467 1.00000
  H6 H 0.59808 0.76162 0.22533 1.00000
  H7 H 0.76162 0.59808 0.77467 1.00000
  H8 H 0.23838 0.40192 0.22533 1.00000
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