导航

HEAS Data Platform · 材料科学计算数据库

LiAgS

Alexandria ALEX

Alex-ID: agm002158917 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式
LiAgS
Alex-ID
agm002158917
元素数
3
位点数
12
空间群
Fddd (#70)
晶系
orthorhombic
体积
230.45
ų
晶胞参数 a
6.3010
Å
晶胞参数 b
6.3011
Å
晶胞参数 c
7.4777
Å
α 角
117.66
°
β 角
117.66
°
γ 角
84.15
°

组成

元素组成（原子分数）
组成信息
化学式
LiAgS
S
4.00 · 33.3%
Ag
4.00 · 33.3%
Li
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0012
eV/atom
形成能
-0.9273
eV/atom
校正后总能量
-46.6979
eV
原始总能量
-44.0441
eV

电子结构

间接带隙
1.5332
eV
直接带隙
1.5332
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_91_spg70

分解产物

LiAgS

计算时间

2018-06-13 17:00:48

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: agm002158917).

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 agm002158917
data_agm002158917
_cell_length_a     6.30103
_cell_length_b     6.30106
_cell_length_c     7.47769
_cell_angle_alpha  117.66074
_cell_angle_beta   117.66065
_cell_angle_gamma  84.15433
_cell_volume       230.44696
_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
  S1 S 0.41964 0.16964 0.75000 1.00000
  S2 S 0.16964 0.41964 0.25000 1.00000
  S3 S 0.83036 0.58036 0.75000 1.00000
  S4 S 0.58036 0.83036 0.25000 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Ag4 Ag 0.00000 0.50000 0.50000 1.00000
  Li1 Li 0.23650 0.48650 0.97299 1.00000
  Li2 Li 0.51350 0.76350 0.52701 1.00000
  Li3 Li 0.76350 0.51350 0.02701 1.00000
  Li4 Li 0.48650 0.23650 0.47299 1.00000
获取直接链接