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Li2FeH7

Alexandria ALEX

Alex-ID: agm007299267 · 空间群: C2/c (#15)

基础信息

化学式
Li2FeH7
Alex-ID
agm007299267
元素数
3
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
143.77
ų
晶胞参数 a
4.6715
Å
晶胞参数 b
4.6715
Å
晶胞参数 c
7.8475
Å
α 角
74.70
°
β 角
74.70
°
γ 角
61.92
°

组成

元素组成(原子分数)
组成信息
化学式
Li2FeH7
Li
4.00 · 20.0%
Fe
2.00 · 10.0%
H
14.00 · 70.0%

能量与稳定性

凸包上方能量
0.0760
eV/atom
形成能
-0.1727
eV/atom
校正后总能量
-73.3920
eV
原始总能量
-73.3919
eV

电子结构

间接带隙
0.0609
eV
直接带隙
0.0609
eV
费米能级态密度
4.6977
总磁矩
-2.0001
μB

其他信息

原型 ID

AB2C7_300_spg15

分解产物

FeH LiH9 Li4FeH6

计算时间

2024-10-22 01:44:34.119204

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: agm007299267).

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 agm007299267
data_agm007299267
_cell_length_a     4.67150
_cell_length_b     4.67150
_cell_length_c     7.84745
_cell_angle_alpha  74.69674
_cell_angle_beta   74.69674
_cell_angle_gamma  61.92357
_cell_volume       143.76638
_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
  Li1 Li 0.32740 0.94434 0.37385 1.00000
  Li2 Li 0.94434 0.32740 0.87385 1.00000
  Li3 Li 0.05566 0.67260 0.12615 1.00000
  Li4 Li 0.67260 0.05566 0.62615 1.00000
  Fe1 Fe 0.70892 0.29108 0.25000 1.00000
  Fe2 Fe 0.29108 0.70892 0.75000 1.00000
  H1 H 0.64431 0.08674 0.14870 1.00000
  H2 H 0.08674 0.64431 0.64870 1.00000
  H3 H 0.27948 0.44915 0.91236 1.00000
  H4 H 0.85907 0.95011 0.36355 1.00000
  H5 H 0.39207 0.60793 0.25000 1.00000
  H6 H 0.44915 0.27948 0.41236 1.00000
  H7 H 0.04989 0.14093 0.13645 1.00000
  H8 H 0.95011 0.85907 0.86355 1.00000
  H9 H 0.55085 0.72052 0.58764 1.00000
  H10 H 0.60793 0.39207 0.75000 1.00000
  H11 H 0.14093 0.04989 0.63645 1.00000
  H12 H 0.72052 0.55085 0.08764 1.00000
  H13 H 0.91326 0.35569 0.35130 1.00000
  H14 H 0.35569 0.91326 0.85130 1.00000
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