K2LiAlH6

Alexandria ALEX

Alex-ID: agm088286552 · 空间群: Pnnm (#58)

Alexandria Database API

基础信息

化学式

K2LiAlH6

Alex-ID

agm088286552

元素数

位点数

空间群

Pnnm (#58)

晶系

orthorhombic

体积

261.88

Å³

晶胞参数 a

4.8206

晶胞参数 b

5.6109

晶胞参数 c

9.6822

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K2LiAlH6

4.00 · 20.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0090

eV/atom

形成能

-0.3521

eV/atom

校正后总能量

-61.6465

原始总能量

-61.6465

电子结构

间接带隙

2.5061

直接带隙

2.5172

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_301_spg58

分解产物

K2LiAlH6

计算时间

2025-03-15 07:20:12

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: agm088286552).

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 agm088286552
data_agm088286552
_cell_length_a     4.82058
_cell_length_b     5.61086
_cell_length_c     9.68222
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       261.88063
_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
  K1 K 0.24557 0.50000 0.16666 1.00000
  K2 K 0.75443 0.50000 0.83334 1.00000
  K3 K 0.74557 0.00000 0.33334 1.00000
  K4 K 0.25443 0.00000 0.66666 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.77885 0.00000 0.85423 1.00000
  H2 H 0.22115 0.00000 0.14577 1.00000
  H3 H 0.27885 0.50000 0.64577 1.00000
  H4 H 0.72115 0.50000 0.35423 1.00000
  H5 H 0.77749 0.21721 0.07249 1.00000
  H6 H 0.22251 0.78279 0.92751 1.00000
  H7 H 0.27749 0.28279 0.42751 1.00000
  H8 H 0.72251 0.71721 0.57249 1.00000
  H9 H 0.22251 0.21721 0.92751 1.00000
  H10 H 0.77749 0.78279 0.07249 1.00000
  H11 H 0.72251 0.28279 0.57249 1.00000
  H12 H 0.27749 0.71721 0.42751 1.00000

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