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Sr2Li17Al3

Alexandria ALEX

Alex-ID: agm005572944 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Sr2Li17Al3
Alex-ID
agm005572944
元素数
3
位点数
22
空间群
R-3m (#166)
晶系
trigonal
体积
517.19
ų
晶胞参数 a
8.0517
Å
晶胞参数 b
8.0517
Å
晶胞参数 c
8.0517
Å
α 角
85.39
°
β 角
85.39
°
γ 角
85.39
°

组成

元素组成（原子分数）
组成信息
化学式
Sr2Li17Al3
Sr
2.00 · 9.1%
Li
17.00 · 77.3%
Al
3.00 · 13.6%

能量与稳定性

凸包上方能量
0.1410
eV/atom
形成能
0.0751
eV/atom
校正后总能量
-45.4993
eV
原始总能量
-45.4993
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
13.3602
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C17_5_spg166

分解产物

Li2Al Sr Li

计算时间

2023-06-03 17:14:50.114650

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: agm005572944).

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 agm005572944
data_agm005572944
_cell_length_a     8.05168
_cell_length_b     8.05168
_cell_length_c     8.05168
_cell_angle_alpha  85.39420
_cell_angle_beta   85.39419
_cell_angle_gamma  85.39419
_cell_volume       517.18709
_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
  Sr1 Sr 0.32165 0.32165 0.32165 1.00000
  Sr2 Sr 0.67835 0.67835 0.67835 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.00000 0.74117 0.25883 1.00000
  Li5 Li 0.74117 0.25883 0.00000 1.00000
  Li6 Li 0.25883 1.00000 0.74117 1.00000
  Li7 Li 0.25883 0.74117 1.00000 1.00000
  Li8 Li 0.74117 0.00000 0.25883 1.00000
  Li9 Li 1.00000 0.25883 0.74117 1.00000
  Li10 Li 0.20171 0.66820 0.66820 1.00000
  Li11 Li 0.66820 0.66820 0.20171 1.00000
  Li12 Li 0.66820 0.20171 0.66820 1.00000
  Li13 Li 0.79829 0.33180 0.33180 1.00000
  Li14 Li 0.33180 0.33180 0.79829 1.00000
  Li15 Li 0.33180 0.79829 0.33180 1.00000
  Li16 Li 0.09100 0.09100 0.09100 1.00000
  Li17 Li 0.90900 0.90900 0.90900 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
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