LiTh(AlH4)2

Alexandria ALEX

Alex-ID: agm007195545 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LiTh(AlH4)2

Alex-ID

agm007195545

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

113.74

Å³

晶胞参数 a

5.8326

晶胞参数 b

4.0695

晶胞参数 c

5.8580

α 角

81.80

β 角

118.16

γ 角

111.79

组成

元素组成（原子分数）

组成信息

化学式

LiTh(AlH4)2

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0794

eV/atom

形成能

-0.2788

eV/atom

校正后总能量

-46.0908

原始总能量

-46.0908

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

0.4149

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_186_spg1

分解产物

Li3AlH6 Th4H15 Al AlH3

计算时间

2025-06-11 22:09:20

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: agm007195545).

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 agm007195545
data_agm007195545
_cell_length_a     5.83262
_cell_length_b     4.06949
_cell_length_c     5.85795
_cell_angle_alpha  81.79517
_cell_angle_beta   118.16134
_cell_angle_gamma  111.78653
_cell_volume       113.73844
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.51423 0.25564 0.82998 1.00000
  Al2 Al 0.48577 0.74436 0.17002 1.00000
  H1 H 0.18352 0.10111 0.46228 1.00000
  H2 H 0.78293 0.28749 0.76984 1.00000
  H3 H 0.81648 0.89889 0.53772 1.00000
  H4 H 0.46169 0.63064 0.67600 1.00000
  H5 H 0.53831 0.36936 0.32400 1.00000
  H6 H 0.25476 0.39405 0.91606 1.00000
  H7 H 0.74524 0.60595 0.08394 1.00000
  H8 H 0.21707 0.71251 0.23016 1.00000

获取直接链接