Al4FeH8

Alexandria ALEX

Alex-ID: agm006511468 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Al4FeH8

Alex-ID

agm006511468

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

108.42

Å³

晶胞参数 a

5.1667

晶胞参数 b

5.6106

晶胞参数 c

4.9003

α 角

99.98

β 角

111.80

γ 角

116.05

组成

元素组成（原子分数）

组成信息

化学式

Al4FeH8

4.00 · 30.8%

1.00 · 7.7%

8.00 · 61.5%

能量与稳定性

凸包上方能量

0.1922

eV/atom

形成能

0.0258

eV/atom

校正后总能量

-49.0279

原始总能量

-49.0279

电子结构

间接带隙

0.0000

直接带隙

0.1962

费米能级态密度

2.2705

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C8_66_spg139

分解产物

Al2FeH6 Al13Fe4 AlH3

计算时间

2024-02-29 14:26:26.634222

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: agm006511468).

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

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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 agm006511468
data_agm006511468
_cell_length_a     5.16668
_cell_length_b     5.61059
_cell_length_c     4.90025
_cell_angle_alpha  99.97672
_cell_angle_beta   111.80234
_cell_angle_gamma  116.05404
_cell_volume       108.42418
_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
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.00000 0.50000 0.50000 1.00000
  Al4 Al 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  H1 H 0.77896 0.11477 0.37031 1.00000
  H2 H 0.22104 0.88523 0.62969 1.00000
  H3 H 0.23540 0.84245 0.09107 1.00000
  H4 H 0.77163 0.80692 0.54643 1.00000
  H5 H 0.76460 0.15755 0.90893 1.00000
  H6 H 0.21154 0.51883 0.25914 1.00000
  H7 H 0.78846 0.48117 0.74086 1.00000
  H8 H 0.22837 0.19308 0.45357 1.00000

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