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Li5AsS

Alexandria ALEX

Alex-ID: agm002157142 · 空间群: P4/mmm (#123)

基础信息

化学式
Li5AsS
Alex-ID
agm002157142
元素数
3
位点数
7
空间群
P4/mmm (#123)
晶系
tetragonal
体积
105.61
ų
晶胞参数 a
4.1510
Å
晶胞参数 b
4.1503
Å
晶胞参数 c
6.1304
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li5AsS
As
1.00 · 14.3%
S
1.00 · 14.3%
Li
5.00 · 71.4%

能量与稳定性

凸包上方能量
0.0413
eV/atom
形成能
-1.0315
eV/atom
校正后总能量
-25.5669
eV
原始总能量
-24.9035
eV

电子结构

间接带隙
1.1722
eV
直接带隙
1.8803
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_3_spg123

分解产物

Li3As Li2S

计算时间

2018-05-29 15:30:29

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: agm002157142).

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 agm002157142
data_agm002157142
_cell_length_a     4.15099
_cell_length_b     4.15032
_cell_length_c     6.13042
_cell_angle_alpha  89.99829
_cell_angle_beta   90.00042
_cell_angle_gamma  90.00073
_cell_volume       105.61467
_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
  As1 As 0.49925 0.99656 0.49996 1.00000
  S1 S 0.99923 0.49639 0.99996 1.00000
  Li1 Li 0.99916 0.49581 0.49997 1.00000
  Li2 Li 0.99926 0.99638 0.77476 1.00000
  Li3 Li 0.99923 0.99644 0.22515 1.00000
  Li4 Li 0.49924 0.49665 0.22518 1.00000
  Li5 Li 0.49926 0.49648 0.77476 1.00000
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