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Li4H8S

Alexandria ALEX

Alex-ID: agm098070544 · 空间群: P1 (#1)

基础信息

化学式
Li4H8S
Alex-ID
agm098070544
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
133.75
ų
晶胞参数 a
4.1886
Å
晶胞参数 b
6.1825
Å
晶胞参数 c
5.8895
Å
α 角
118.71
°
β 角
89.44
°
γ 角
91.08
°

组成

元素组成(原子分数)
组成信息
化学式
Li4H8S
Li
4.00 · 30.8%
H
8.00 · 61.5%
S
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.1108
eV/atom
形成能
-0.4085
eV/atom
校正后总能量
-43.0111
eV
原始总能量
-42.3476
eV

电子结构

间接带隙
4.1222
eV
直接带隙
4.1465
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_856_spg1

分解产物

LiH9 Li2S LiH

计算时间

2025-06-16 01:16:57

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: agm098070544).

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 agm098070544
data_agm098070544
_cell_length_a     4.18860
_cell_length_b     6.18248
_cell_length_c     5.88953
_cell_angle_alpha  118.70606
_cell_angle_beta   89.44099
_cell_angle_gamma  91.08286
_cell_volume       133.74626
_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 0.82146 0.92566 0.83411 1.00000
  Li2 Li 0.13022 0.93663 0.37719 1.00000
  Li3 Li 0.97597 0.45695 0.86002 1.00000
  Li4 Li 0.95176 0.43859 0.34727 1.00000
  H1 H 0.47530 0.47698 0.80099 1.00000
  H2 H 0.99659 0.12324 0.71306 1.00000
  H3 H 0.40874 0.78818 0.56227 1.00000
  H4 H 0.97769 0.62463 0.68829 1.00000
  H5 H 0.31673 0.15268 0.99391 1.00000
  H6 H 0.47774 0.49142 0.93689 1.00000
  H7 H 0.96028 0.63504 0.20104 1.00000
  H8 H 0.54907 0.79376 0.48065 1.00000
  S1 S 0.45846 0.15626 0.20431 1.00000
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