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Li2AlH8Se

Alexandria ALEX

Alex-ID: agm007259322 · 空间群: C2 (#5)

基础信息

化学式
Li2AlH8Se
Alex-ID
agm007259322
元素数
4
位点数
12
空间群
C2 (#5)
晶系
monoclinic
体积
118.72
ų
晶胞参数 a
5.4359
Å
晶胞参数 b
5.4359
Å
晶胞参数 c
4.9128
Å
α 角
81.28
°
β 角
81.28
°
γ 角
56.11
°

组成

元素组成(原子分数)
组成信息
化学式
Li2AlH8Se
Li
2.00 · 16.7%
Al
1.00 · 8.3%
H
8.00 · 66.7%
Se
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1897
eV/atom
形成能
-0.1771
eV/atom
校正后总能量
-39.1063
eV
原始总能量
-39.1063
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
0.8272
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1880_spg12

分解产物

AlH9 AlH3 Li2Se

计算时间

2024-02-08 23:34:15

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: agm007259322).

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 agm007259322
data_agm007259322
_cell_length_a     5.43595
_cell_length_b     5.43595
_cell_length_c     4.91279
_cell_angle_alpha  81.27520
_cell_angle_beta   81.27520
_cell_angle_gamma  56.11229
_cell_volume       118.71714
_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 0.20364 0.40512 0.34138 1.00000
  Li2 Li 0.59488 0.79636 0.65862 1.00000
  Al1 Al 0.93227 0.06773 0.50000 1.00000
  H1 H 0.83429 0.42428 0.49835 1.00000
  H2 H 0.84293 0.62487 0.99145 1.00000
  H3 H 0.57572 0.16571 0.50165 1.00000
  H4 H 0.02926 0.70992 0.59213 1.00000
  H5 H 0.37513 0.15707 0.00855 1.00000
  H6 H 0.29008 0.97074 0.40787 1.00000
  H7 H 0.75283 0.55353 0.01983 1.00000
  H8 H 0.44647 0.24717 0.98017 1.00000
  Se1 Se 0.11880 0.88120 0.00000 1.00000
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