导航

HEAS Data Platform · 材料科学计算数据库

NaLi5Sn3

Alexandria ALEX

Alex-ID: agm003567390 · 空间群: P6_3/mcm (#193)

Alexandria Database API

基础信息

化学式
NaLi5Sn3
Alex-ID
agm003567390
元素数
3
位点数
18
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
363.24
ų
晶胞参数 a
5.8913
Å
晶胞参数 b
8.4379
Å
晶胞参数 c
8.4377
Å
α 角
120.00
°
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
NaLi5Sn3
Na
2.00 · 11.1%
Li
10.00 · 55.6%
Sn
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0872
eV/atom
形成能
-0.2695
eV/atom
校正后总能量
-50.6451
eV
原始总能量
-50.6451
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
6.3671
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_128_spg193

分解产物

Li2Sn Li8Sn3 NaSn

计算时间

2022-03-25 00:24:09.282994

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: agm003567390).

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 agm003567390
data_agm003567390
_cell_length_a     5.89133
_cell_length_b     8.43793
_cell_length_c     8.43767
_cell_angle_alpha  120.00103
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       363.24327
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.00000 1.00000
  Li1 Li 0.00000 0.66667 0.33335 1.00000
  Li2 Li 0.50000 0.33333 0.66665 1.00000
  Li3 Li 0.00000 0.33333 0.66665 1.00000
  Li4 Li 0.50000 0.66667 0.33335 1.00000
  Li5 Li 0.75000 0.67462 0.67471 1.00000
  Li6 Li 0.75000 0.99991 0.32529 1.00000
  Li7 Li 0.75000 0.32524 1.00000 1.00000
  Li8 Li 0.25000 0.32538 0.32529 1.00000
  Li9 Li 0.25000 0.00009 0.67471 1.00000
  Li10 Li 0.25000 0.67476 0.00000 1.00000
  Sn1 Sn 0.75000 0.35198 0.35207 1.00000
  Sn2 Sn 0.75000 0.99991 0.64793 1.00000
  Sn3 Sn 0.75000 0.64788 0.00000 1.00000
  Sn4 Sn 0.25000 0.64802 0.64793 1.00000
  Sn5 Sn 0.25000 0.00009 0.35207 1.00000
  Sn6 Sn 0.25000 0.35212 1.00000 1.00000
获取直接链接