AlFe2SiH8

Alexandria ALEX

Alex-ID: agm007752223 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

AlFe2SiH8

Alex-ID

agm007752223

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

91.96

Å³

晶胞参数 a

3.8438

晶胞参数 b

4.2383

晶胞参数 c

5.7678

α 角

94.83

β 角

79.15

γ 角

90.90

组成

元素组成（原子分数）

组成信息

化学式

AlFe2SiH8

1.00 · 8.3%

2.00 · 16.7%

1.00 · 8.3%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.2054

eV/atom

形成能

0.0087

eV/atom

校正后总能量

-51.9078

原始总能量

-51.9078

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

1.2352

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_1262_spg2

分解产物

AlFe2Si Al2Fe3Si Al3Fe9H2 SiH20

计算时间

2024-08-07 23:31:50.350319

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: agm007752223).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm007752223
data_agm007752223
_cell_length_a     3.84384
_cell_length_b     4.23826
_cell_length_c     5.76780
_cell_angle_alpha  94.82696
_cell_angle_beta   79.15096
_cell_angle_gamma  90.90421
_cell_volume       91.95765
_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 0.00000 1.00000
  Fe1 Fe 0.92641 0.76315 0.64799 1.00000
  Fe2 Fe 0.07359 0.23685 0.35201 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  H1 H 0.79513 0.91858 0.41746 1.00000
  H2 H 0.67927 0.02123 0.80590 1.00000
  H3 H 0.20487 0.08142 0.58254 1.00000
  H4 H 0.12895 0.61796 0.82202 1.00000
  H5 H 0.87105 0.38204 0.17798 1.00000
  H6 H 0.66442 0.53625 0.78190 1.00000
  H7 H 0.33558 0.46375 0.21810 1.00000
  H8 H 0.32073 0.97877 0.19410 1.00000

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