导航

HEAS Data Platform · 材料科学计算数据库

Sr3Al3Sn8

Alexandria ALEX

Alex-ID: agm005689175 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Sr3Al3Sn8
Alex-ID
agm005689175
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
392.16
ų
晶胞参数 a
5.3061
Å
晶胞参数 b
9.1865
Å
晶胞参数 c
9.1865
Å
α 角
70.20
°
β 角
72.60
°
γ 角
72.60
°

组成

元素组成（原子分数）
组成信息
化学式
Sr3Al3Sn8
Sr
3.00 · 21.4%
Al
3.00 · 21.4%
Sn
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0990
eV/atom
形成能
-0.2426
eV/atom
校正后总能量
-51.7238
eV
原始总能量
-51.7238
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
4.8706
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_0_spg71

分解产物

Sr3Sn5 SrSn3 Al

计算时间

2023-06-29 09:57:10.819949

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: agm005689175).

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 agm005689175
data_agm005689175
_cell_length_a     5.30610
_cell_length_b     9.18653
_cell_length_c     9.18653
_cell_angle_alpha  70.20218
_cell_angle_beta   72.59530
_cell_angle_gamma  72.59530
_cell_volume       392.15747
_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 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.77950 0.22104 0.22104 1.00000
  Sr3 Sr 0.22050 0.77896 0.77896 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 1.00000 0.87043 0.12957 1.00000
  Al3 Al 0.00000 0.12957 0.87043 1.00000
  Sn1 Sn 0.63879 0.06389 0.65989 1.00000
  Sn2 Sn 0.36121 0.93611 0.34011 1.00000
  Sn3 Sn 0.63879 0.65989 0.06389 1.00000
  Sn4 Sn 0.36121 0.34011 0.93611 1.00000
  Sn5 Sn 0.86827 0.78471 0.47748 1.00000
  Sn6 Sn 0.13173 0.21529 0.52252 1.00000
  Sn7 Sn 0.86827 0.47748 0.78471 1.00000
  Sn8 Sn 0.13173 0.52252 0.21529 1.00000
获取直接链接