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Li2H7I

Alexandria ALEX

Alex-ID: agm006201306 · 空间群: C2/m (#12)

基础信息

化学式
Li2H7I
Alex-ID
agm006201306
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
106.20
ų
晶胞参数 a
4.0735
Å
晶胞参数 b
5.5943
Å
晶胞参数 c
5.5937
Å
α 角
75.65
°
β 角
66.23
°
γ 角
66.23
°

组成

元素组成(原子分数)
组成信息
化学式
Li2H7I
I
1.00 · 10.0%
H
7.00 · 70.0%
Li
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.7798
eV/atom
形成能
0.3962
eV/atom
校正后总能量
-24.0940
eV
原始总能量
-24.0940
eV

电子结构

间接带隙
1.1666
eV
直接带隙
1.3459
eV
费米能级态密度
-0.0007
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_542_spg166

分解产物

LiH9 LiH4I LiH

计算时间

2023-11-20 18:11:34

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: agm006201306).

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 agm006201306
data_agm006201306
_cell_length_a     4.07349
_cell_length_b     5.59434
_cell_length_c     5.59366
_cell_angle_alpha  75.64530
_cell_angle_beta   66.22755
_cell_angle_gamma  66.23128
_cell_volume       106.20372
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.32351 0.62633 0.37450 1.00000
  H3 H 0.66227 0.35037 0.35035 1.00000
  H4 H 0.33773 0.64963 0.64965 1.00000
  H5 H 0.67651 0.62549 0.37365 1.00000
  H6 H 0.32349 0.37451 0.62635 1.00000
  H7 H 0.67649 0.37367 0.62550 1.00000
  Li1 Li 0.78873 0.69587 0.69587 1.00000
  Li2 Li 0.21127 0.30413 0.30413 1.00000
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