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Li3Ag2Sn

Alexandria ALEX

Alex-ID: agm005669098 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Li3Ag2Sn
Alex-ID
agm005669098
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
204.12
ų
晶胞参数 a
3.5369
Å
晶胞参数 b
4.4049
Å
晶胞参数 c
13.1017
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
Li3Ag2Sn
Li
6.00 · 50.0%
Ag
4.00 · 33.3%
Sn
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0523
eV/atom
形成能
-0.2653
eV/atom
校正后总能量
-34.0774
eV
原始总能量
-34.0774
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
4.6450
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_856_spg65

分解产物

Li2AgSn LiAg

计算时间

2023-08-22 08:39:38.742479

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: agm005669098).

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 agm005669098
data_agm005669098
_cell_length_a     3.53686
_cell_length_b     4.40494
_cell_length_c     13.10170
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.11995
_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 0.49988 0.50000 0.67142 1.00000
  Li2 Li 0.49979 0.00000 0.50000 1.00000
  Li3 Li 0.49988 0.50000 0.32858 1.00000
  Li4 Li 0.50012 0.00000 0.17142 1.00000
  Li5 Li 0.50021 0.50000 0.00000 1.00000
  Li6 Li 0.50012 0.00000 0.82858 1.00000
  Ag1 Ag 0.99990 0.00000 0.66648 1.00000
  Ag2 Ag 0.99990 0.00000 0.33352 1.00000
  Ag3 Ag 0.00010 0.50000 0.16648 1.00000
  Ag4 Ag 0.00010 0.50000 0.83352 1.00000
  Sn1 Sn 0.99977 0.50000 0.50000 1.00000
  Sn2 Sn 0.00023 0.00000 0.00000 1.00000
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