导航

HEAS Data Platform · 材料科学计算数据库

LiTa(AlH3)2

Alexandria ALEX

Alex-ID: agm007463550 · 空间群: C2/c (#15)

基础信息

化学式
LiTa(AlH3)2
Alex-ID
agm007463550
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
188.30
ų
晶胞参数 a
5.0073
Å
晶胞参数 b
5.0073
Å
晶胞参数 c
7.8074
Å
α 角
85.17
°
β 角
85.17
°
γ 角
103.84
°

组成

元素组成(原子分数)
组成信息
化学式
LiTa(AlH3)2
Li
2.00 · 10.0%
Ta
2.00 · 10.0%
Al
4.00 · 20.0%
H
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1345
eV/atom
形成能
-0.1364
eV/atom
校正后总能量
-84.1191
eV
原始总能量
-84.1191
eV

电子结构

间接带隙
0.3988
eV
直接带隙
0.6399
eV
费米能级态密度
0.0712
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_702_spg15

分解产物

Li3AlH6 LiTaH6 TaAl3 AlH3

计算时间

2024-02-09 14:04:26

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: agm007463550).

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 agm007463550
data_agm007463550
_cell_length_a     5.00733
_cell_length_b     5.00733
_cell_length_c     7.80737
_cell_angle_alpha  85.16903
_cell_angle_beta   85.16903
_cell_angle_gamma  103.83559
_cell_volume       188.29746
_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 0.39941 0.60059 0.25000 1.00000
  Li2 Li 0.60059 0.39941 0.75000 1.00000
  Ta1 Ta 0.79976 0.20024 0.25000 1.00000
  Ta2 Ta 0.20024 0.79976 0.75000 1.00000
  Al1 Al 0.07712 0.25048 0.92672 1.00000
  Al2 Al 0.74952 0.92288 0.57328 1.00000
  Al3 Al 0.92288 0.74952 0.07328 1.00000
  Al4 Al 0.25048 0.07712 0.42672 1.00000
  H1 H 0.44048 0.97903 0.23369 1.00000
  H2 H 0.02097 0.55952 0.26631 1.00000
  H3 H 0.55952 0.02097 0.76631 1.00000
  H4 H 0.97903 0.44048 0.73369 1.00000
  H5 H 0.15812 0.20915 0.17068 1.00000
  H6 H 0.79085 0.84188 0.32932 1.00000
  H7 H 0.84188 0.79085 0.82932 1.00000
  H8 H 0.20915 0.15812 0.67068 1.00000
  H9 H 0.55593 0.35534 0.39367 1.00000
  H10 H 0.64466 0.44407 0.10633 1.00000
  H11 H 0.44407 0.64466 0.60633 1.00000
  H12 H 0.35534 0.55593 0.89367 1.00000
获取直接链接