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LiAl2VH8

Alexandria ALEX

Alex-ID: agm007205358 · 空间群: C2/m (#12)

基础信息

化学式
LiAl2VH8
Alex-ID
agm007205358
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
100.12
ų
晶胞参数 a
4.2577
Å
晶胞参数 b
4.2577
Å
晶胞参数 c
5.9926
Å
α 角
87.92
°
β 角
87.92
°
γ 角
67.30
°

组成

元素组成(原子分数)
组成信息
化学式
LiAl2VH8
Li
1.00 · 8.3%
Al
2.00 · 16.7%
V
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1103
eV/atom
形成能
-0.1227
eV/atom
校正后总能量
-45.9132
eV
原始总能量
-45.9132
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0872
eV
费米能级态密度
1.1786
总磁矩
2.0261
μB

其他信息

原型 ID

ABC2D8_25_spg164

分解产物

Li3AlH6 AlH3 VH2 Al3V

计算时间

2024-03-05 22:10:21.835645

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: agm007205358).

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 agm007205358
data_agm007205358
_cell_length_a     4.25770
_cell_length_b     4.25770
_cell_length_c     5.99261
_cell_angle_alpha  87.91675
_cell_angle_beta   87.91675
_cell_angle_gamma  67.30188
_cell_volume       100.12476
_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
  Al1 Al 0.66994 0.66994 0.29091 1.00000
  Al2 Al 0.33006 0.33006 0.70909 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  H1 H 0.71922 0.71922 0.02159 1.00000
  H2 H 0.76800 0.25752 0.72567 1.00000
  H3 H 0.28078 0.28078 0.97841 1.00000
  H4 H 0.25752 0.76800 0.72567 1.00000
  H5 H 0.74248 0.23200 0.27433 1.00000
  H6 H 0.75588 0.75588 0.56102 1.00000
  H7 H 0.24412 0.24412 0.43898 1.00000
  H8 H 0.23200 0.74248 0.27433 1.00000
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